FMO DATABASE

FMODB ID: PJM79

Calculation Name: 4HI8-A-Xray13

Preferred Name: Serine/threonine-protein kinase ILK-1

Target Type: SINGLE PROTEIN

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 4HI8

Chain ID: A

ChEMBL ID: CHEMBL5247

UniProt ID: Q13418

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	173
LigandCharge	PO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1758235.46514
FMO2-HF: Nuclear repulsion	1688835.951666
FMO2-HF: Total energy	-69399.513474
FMO2-MP2: Total energy	-69597.523444

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:ACE)

Summations of interaction energy for fragment #1(A:1:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.385	2.759	-0.015	-0.586	-0.773	-0.001

Interaction energy analysis for fragmet #1(A:1:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.020

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ASP	-1	-0.811	-0.905	3.776	0.362	1.673	-0.014	-0.572	-0.725	-0.001
4	A	4	ILE	0	0.011	-0.008	5.828	-0.188	-0.188	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.001	0.002	7.777	-0.014	-0.014	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.028	0.017	4.500	0.221	0.284	-0.001	-0.014	-0.048	0.000
7	A	7	GLN	0	-0.007	0.008	6.756	0.477	0.477	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.054	-0.021	9.521	0.159	0.159	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.929	0.981	6.258	0.361	0.361	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.950	-0.973	8.235	-1.073	-1.073	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.033	-0.003	12.053	0.058	0.058	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.015	-0.010	10.300	0.194	0.194	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.039	0.001	13.558	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.016	-0.014	16.137	0.026	0.026	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.026	0.018	11.191	0.031	0.031	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.043	0.017	12.922	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.866	0.926	14.431	0.281	0.281	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.029	-0.024	15.095	0.038	0.038	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.030	0.020	11.580	0.027	0.027	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.005	-0.015	14.810	0.047	0.047	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.857	-0.912	17.933	-0.169	-0.169	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.037	0.002	16.640	0.037	0.037	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.019	-0.006	18.804	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.969	-0.976	19.060	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.110	-0.046	14.558	0.034	0.034	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.832	-0.920	16.784	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.030	-0.030	16.680	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.039	-0.033	17.550	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.059	-0.006	14.829	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.014	-0.003	14.885	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.760	-0.890	10.292	0.087	0.087	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.877	-0.936	11.010	0.397	0.397	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.110	-0.053	12.818	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.001	-0.015	15.166	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.023	-0.011	13.495	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.036	0.004	13.757	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.026	-0.008	13.177	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.017	0.006	14.505	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.024	0.022	16.370	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.014	-0.018	11.441	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.002	0.008	14.708	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.074	-0.040	16.440	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.827	0.923	15.693	0.060	0.060	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.867	-0.934	13.788	-0.130	-0.130	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.009	0.014	17.249	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.857	0.922	14.431	0.287	0.287	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.004	-0.052	18.794	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.006	-0.005	20.755	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.015	0.006	15.474	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.019	0.007	18.846	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.955	-0.971	20.778	-0.112	-0.112	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.045	-0.012	19.089	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.003	-0.018	16.413	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.012	0.010	20.719	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.067	-0.022	24.153	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.791	0.892	20.666	0.179	0.179	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.003	0.009	24.074	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.038	-0.004	20.860	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.916	0.942	22.653	0.043	0.043	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.033	0.020	23.175	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.018	-0.010	24.942	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.036	-0.003	20.401	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	MET	0	0.019	0.006	22.703	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.004	0.019	18.094	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.950	0.962	18.871	-0.117	-0.117	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.027	0.030	20.724	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.920	-0.972	22.988	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.837	-0.903	21.724	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.021	-0.031	22.299	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.017	-0.016	20.511	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.020	0.013	22.112	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	HIS	0	0.025	0.017	24.106	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.007	0.017	18.254	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.006	0.004	22.180	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.040	-0.029	23.530	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.044	-0.042	23.570	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.071	-0.044	20.201	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.013	0.008	23.560	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.012	0.016	20.471	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.817	0.869	25.320	0.054	0.054	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.833	-0.889	26.012	-0.109	-0.109	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.036	0.026	21.491	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.007	-0.001	25.660	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.003	0.002	28.025	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.893	0.957	26.150	0.096	0.096	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.036	0.003	23.719	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.024	0.018	27.773	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.011	0.001	31.311	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.091	-0.059	28.600	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.912	0.956	30.234	0.044	0.044	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.032	0.018	28.183	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.933	-0.970	29.887	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.007	-0.003	30.834	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.030	-0.027	32.723	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.033	0.028	29.028	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.031	-0.024	30.510	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ASN	0	0.033	0.019	25.898	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.893	-0.958	25.356	0.047	0.047	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.049	0.059	26.631	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.035	-0.035	30.702	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.018	-0.001	29.026	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.039	0.029	30.047	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.040	0.011	28.130	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.014	0.001	29.520	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.033	0.012	31.105	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.043	0.046	26.583	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.027	0.018	29.093	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	CYS	0	-0.085	-0.034	30.482	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.048	-0.021	28.390	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.012	-0.008	25.748	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.058	-0.012	29.864	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.007	0.011	26.556	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.891	-0.960	31.254	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.001	-0.015	33.132	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.030	0.030	28.767	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.010	0.003	32.140	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.938	-0.990	34.442	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.805	-0.872	33.788	-0.048	-0.048	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.022	-0.012	30.956	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.005	-0.002	35.077	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.037	-0.002	38.678	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.091	-0.058	36.146	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.000	0.000	38.242	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.042	-0.011	35.557	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.007	-0.001	37.346	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.022	-0.001	38.169	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.010	-0.011	40.181	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.012	-0.008	36.339	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.110	-0.045	37.890	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.086	0.049	33.414	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.844	0.902	31.729	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.056	-0.047	31.331	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.068	-0.028	37.516	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.821	-0.893	35.893	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.038	0.014	37.231	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.014	0.012	34.848	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.078	0.026	36.172	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.829	-0.899	38.608	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.824	0.898	33.593	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.028	0.047	35.331	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.965	0.967	35.786	0.017	0.017	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.010	-0.001	39.086	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.049	0.024	41.110	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.028	0.015	35.853	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.879	0.928	40.258	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.973	-0.996	41.317	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.007	0.011	41.135	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.024	0.009	37.379	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.855	0.910	41.829	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.803	-0.894	44.661	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.926	0.952	42.679	0.023	0.023	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.009	0.005	42.828	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.974	-0.980	44.541	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.815	0.903	48.090	0.016	0.016	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.055	-0.016	42.897	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.034	-0.007	46.623	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.006	-0.003	40.937	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.008	-0.001	46.617	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.047	0.004	45.929	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.054	-0.021	47.252	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.919	0.950	42.799	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.014	-0.006	42.465	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.035	-0.029	42.105	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.036	-0.022	34.731	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.909	0.945	39.506	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.760	-0.859	35.238	0.012	0.012	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.032	-0.036	37.828	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.011	0.004	35.024	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	TRP	0	-0.050	0.005	36.376	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.939	0.964	39.705	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.024	0.020	42.427	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	NME	0	0.002	-0.001	43.195	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	201	PO4	-2	-1.742	-1.851	20.319	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ACE)