FMO DATABASE

FMODB ID: PLLK9

Calculation Name: 3EBT-A-Xray13

Preferred Name:

Target Type:

Ligand Name: unknown ligand

ligand 3-letter code: UNL

PDB ID: 3EBT

Chain ID: A

ChEMBL ID:

UniProt ID: Q63P16

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	134
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1216469.164503
FMO2-HF: Nuclear repulsion	1163293.299682
FMO2-HF: Total energy	-53175.864821
FMO2-MP2: Total energy	-53330.392885

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:0:ACE)

Summations of interaction energy for fragment #1(A:0: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.
0.938	1.763	-0.011	-0.363	-0.451	0

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.006

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

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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].
3	A	2	SER	0	-0.003	-0.018	3.822	1.039	1.864	-0.011	-0.363	-0.451
4	A	3	ASN	0	0.072	0.008	6.988	-0.081	-0.081	0.000	0.000	0.000
5	A	4	ASN	0	0.059	0.034	9.881	0.053	0.053	0.000	0.000	0.000
6	A	5	MET	0	0.034	0.032	7.718	0.120	0.120	0.000	0.000	0.000
7	A	6	GLN	0	-0.006	-0.011	8.458	0.066	0.066	0.000	0.000	0.000
8	A	7	THR	0	-0.017	-0.004	10.096	0.136	0.136	0.000	0.000	0.000
9	A	8	VAL	0	-0.007	-0.003	13.266	0.057	0.057	0.000	0.000	0.000
10	A	9	ARG	1	0.897	0.935	9.285	0.991	0.991	0.000	0.000	0.000
11	A	10	GLU	-1	-0.819	-0.920	13.521	-0.206	-0.206	0.000	0.000	0.000
12	A	11	SER	0	-0.013	0.005	15.178	0.058	0.058	0.000	0.000	0.000
13	A	12	TYR	0	-0.029	-0.066	16.277	0.030	0.030	0.000	0.000	0.000
14	A	13	GLU	-1	-0.931	-0.953	15.678	-0.246	-0.246	0.000	0.000	0.000
15	A	14	ALA	0	-0.019	-0.010	18.743	0.033	0.033	0.000	0.000	0.000
16	A	15	PHE	0	0.022	0.005	21.238	0.025	0.025	0.000	0.000	0.000
17	A	16	HIS	0	-0.013	-0.001	20.760	0.035	0.035	0.000	0.000	0.000
18	A	17	ARG	1	0.832	0.944	18.702	0.186	0.186	0.000	0.000	0.000
19	A	18	ARG	1	0.749	0.862	24.921	0.131	0.131	0.000	0.000	0.000
20	A	19	ASP	-1	-0.836	-0.907	23.474	-0.116	-0.116	0.000	0.000	0.000
21	A	20	LEU	0	0.028	-0.001	24.816	-0.011	-0.011	0.000	0.000	0.000
22	A	21	PRO	0	0.012	-0.008	25.738	-0.006	-0.006	0.000	0.000	0.000
23	A	22	GLY	0	0.033	0.023	21.883	-0.006	-0.006	0.000	0.000	0.000
24	A	23	VAL	0	-0.048	-0.026	21.025	-0.020	-0.020	0.000	0.000	0.000
25	A	24	LEU	0	0.006	-0.011	22.508	-0.010	-0.010	0.000	0.000	0.000
26	A	25	ALA	0	-0.036	0.002	20.399	0.000	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.001	0.005	18.586	-0.006	-0.006	0.000	0.000	0.000
28	A	27	LEU	0	-0.020	-0.001	19.682	-0.011	-0.011	0.000	0.000	0.000
29	A	28	ALA	0	0.030	0.014	22.784	0.012	0.012	0.000	0.000	0.000
30	A	29	PRO	0	0.003	-0.016	24.397	0.003	0.003	0.000	0.000	0.000
31	A	30	ASP	-1	-0.839	-0.904	27.812	-0.082	-0.082	0.000	0.000	0.000
32	A	31	VAL	0	-0.062	-0.013	25.043	0.000	0.000	0.000	0.000	0.000
33	A	32	ARG	1	0.936	0.970	27.213	0.099	0.099	0.000	0.000	0.000
34	A	33	TRP	0	0.008	-0.008	24.811	-0.006	-0.006	0.000	0.000	0.000
35	A	34	THR	0	0.034	0.025	27.848	0.012	0.012	0.000	0.000	0.000
36	A	35	HIS	0	0.036	0.023	28.442	-0.011	-0.011	0.000	0.000	0.000
37	A	36	PRO	0	0.035	0.012	30.816	0.007	0.007	0.000	0.000	0.000
38	A	37	ASP	-1	-0.814	-0.915	33.563	-0.074	-0.074	0.000	0.000	0.000
39	A	38	GLY	0	-0.066	-0.031	36.894	0.004	0.004	0.000	0.000	0.000
40	A	39	MET	0	0.005	0.001	34.335	0.003	0.003	0.000	0.000	0.000
41	A	40	SER	0	-0.014	-0.013	37.535	0.002	0.002	0.000	0.000	0.000
42	A	41	PRO	0	-0.017	-0.002	39.893	0.002	0.002	0.000	0.000	0.000
43	A	42	TYR	0	0.024	0.003	38.949	0.003	0.003	0.000	0.000	0.000
44	A	43	GLY	0	-0.017	-0.006	39.582	-0.001	-0.001	0.000	0.000	0.000
45	A	44	LEU	0	-0.051	-0.031	34.347	-0.003	-0.003	0.000	0.000	0.000
46	A	45	GLY	0	0.008	0.008	34.347	-0.005	-0.005	0.000	0.000	0.000
47	A	46	GLY	0	0.008	0.012	35.038	0.002	0.002	0.000	0.000	0.000
48	A	47	THR	0	-0.038	-0.042	31.253	-0.005	-0.005	0.000	0.000	0.000
49	A	48	LYS	1	0.851	0.935	31.255	0.087	0.087	0.000	0.000	0.000
50	A	49	HIS	0	-0.069	-0.056	31.096	-0.006	-0.006	0.000	0.000	0.000
51	A	50	GLY	0	0.066	0.039	30.367	0.006	0.006	0.000	0.000	0.000
52	A	51	HIS	0	-0.045	-0.051	25.672	0.005	0.005	0.000	0.000	0.000
53	A	52	ASP	-1	-0.886	-0.937	30.276	-0.071	-0.071	0.000	0.000	0.000
54	A	53	GLU	-1	-0.884	-0.939	33.605	-0.074	-0.074	0.000	0.000	0.000
55	A	54	VAL	0	-0.013	-0.001	27.583	0.000	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.006	-0.006	30.695	-0.001	-0.001	0.000	0.000	0.000
57	A	56	ALA	0	-0.023	-0.015	32.298	0.002	0.002	0.000	0.000	0.000
58	A	57	PHE	0	0.003	0.010	31.123	0.002	0.002	0.000	0.000	0.000
59	A	58	ILE	0	-0.010	-0.020	27.940	0.001	0.001	0.000	0.000	0.000
60	A	59	ARG	1	0.907	0.945	32.246	0.073	0.073	0.000	0.000	0.000
61	A	60	HIS	0	0.013	0.022	35.435	0.005	0.005	0.000	0.000	0.000
62	A	61	VAL	0	-0.003	0.003	31.863	0.002	0.002	0.000	0.000	0.000
63	A	62	PRO	0	0.002	-0.006	34.655	0.002	0.002	0.000	0.000	0.000
64	A	63	THR	0	-0.057	-0.010	36.989	0.005	0.005	0.000	0.000	0.000
65	A	64	HIS	0	-0.003	0.002	37.910	0.003	0.003	0.000	0.000	0.000
66	A	65	ILE	0	-0.064	-0.032	32.739	0.000	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.012	0.014	35.679	0.000	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.762	-0.853	30.624	-0.103	-0.103	0.000	0.000	0.000
69	A	68	MET	0	-0.030	-0.014	27.536	-0.003	-0.003	0.000	0.000	0.000
70	A	69	ARG	1	0.784	0.895	25.324	0.113	0.113	0.000	0.000	0.000
71	A	70	LEU	0	-0.003	-0.015	22.186	0.004	0.004	0.000	0.000	0.000
72	A	71	ALA	0	0.001	-0.009	21.003	-0.005	-0.005	0.000	0.000	0.000
73	A	72	PRO	0	-0.035	-0.020	16.837	0.005	0.005	0.000	0.000	0.000
74	A	73	ASP	-1	-0.900	-0.949	17.605	-0.217	-0.217	0.000	0.000	0.000
75	A	74	GLU	-1	-0.955	-0.975	15.304	-0.269	-0.269	0.000	0.000	0.000
76	A	75	PHE	0	-0.017	-0.030	11.843	-0.011	-0.011	0.000	0.000	0.000
77	A	76	ILE	0	-0.010	0.000	12.602	-0.067	-0.067	0.000	0.000	0.000
78	A	77	GLU	-1	-0.804	-0.875	9.099	-0.984	-0.984	0.000	0.000	0.000
79	A	78	SER	0	-0.019	-0.012	12.802	0.034	0.034	0.000	0.000	0.000
80	A	79	GLY	0	0.001	0.017	13.574	0.038	0.038	0.000	0.000	0.000
81	A	80	GLU	-1	-0.894	-0.956	13.571	-0.255	-0.255	0.000	0.000	0.000
82	A	81	ARG	1	0.868	0.923	15.975	0.232	0.232	0.000	0.000	0.000
83	A	82	ILE	0	0.003	-0.004	12.127	-0.043	-0.043	0.000	0.000	0.000
84	A	83	VAL	0	0.001	0.004	15.737	0.043	0.043	0.000	0.000	0.000
85	A	84	VAL	0	-0.025	-0.006	15.745	-0.049	-0.049	0.000	0.000	0.000
86	A	85	LEU	0	-0.019	0.000	17.934	0.043	0.043	0.000	0.000	0.000
87	A	86	GLY	0	0.081	0.041	19.306	-0.027	-0.027	0.000	0.000	0.000
88	A	87	THR	0	-0.041	-0.001	21.759	0.024	0.024	0.000	0.000	0.000
89	A	88	ARG	1	0.890	0.930	24.129	0.130	0.130	0.000	0.000	0.000
90	A	89	ARG	1	0.897	0.957	26.727	0.096	0.096	0.000	0.000	0.000
91	A	90	VAL	0	0.012	-0.005	29.575	-0.003	-0.003	0.000	0.000	0.000
92	A	91	THR	0	0.001	-0.015	32.325	0.003	0.003	0.000	0.000	0.000
93	A	92	ALA	0	0.026	0.012	35.587	-0.003	-0.003	0.000	0.000	0.000
94	A	93	VAL	0	0.013	0.005	38.211	0.002	0.002	0.000	0.000	0.000
95	A	94	ASN	0	-0.074	-0.042	40.762	0.002	0.002	0.000	0.000	0.000
96	A	95	GLY	0	0.023	0.014	41.225	0.003	0.003	0.000	0.000	0.000
97	A	96	ARG	1	0.795	0.905	40.380	0.055	0.055	0.000	0.000	0.000
98	A	97	SER	0	0.001	-0.004	35.131	-0.004	-0.004	0.000	0.000	0.000
99	A	98	ALA	0	-0.017	-0.005	34.612	0.004	0.004	0.000	0.000	0.000
100	A	99	THR	0	-0.022	-0.007	28.576	-0.002	-0.002	0.000	0.000	0.000
101	A	100	LEU	0	0.012	0.021	29.764	0.004	0.004	0.000	0.000	0.000
102	A	101	LYS	1	0.991	0.979	26.710	0.105	0.105	0.000	0.000	0.000
103	A	102	PHE	0	-0.061	-0.025	20.627	0.013	0.013	0.000	0.000	0.000
104	A	103	VAL	0	0.058	0.027	22.204	-0.011	-0.011	0.000	0.000	0.000
105	A	104	HIS	0	-0.014	0.052	20.439	-0.005	-0.005	0.000	0.000	0.000
106	A	105	VAL	0	-0.036	-0.018	20.249	-0.029	-0.029	0.000	0.000	0.000
107	A	106	TRP	0	0.009	0.007	17.574	0.017	0.017	0.000	0.000	0.000
108	A	107	ARG	1	0.879	0.921	18.781	0.150	0.150	0.000	0.000	0.000
109	A	108	PHE	0	-0.029	-0.021	15.908	0.005	0.005	0.000	0.000	0.000
110	A	109	GLU	-1	-0.824	-0.909	18.737	-0.114	-0.114	0.000	0.000	0.000
111	A	110	ASN	0	-0.033	-0.027	18.345	0.001	0.001	0.000	0.000	0.000
112	A	111	GLY	0	-0.032	-0.010	15.824	0.006	0.006	0.000	0.000	0.000
113	A	112	ARG	1	0.915	0.966	16.649	0.134	0.134	0.000	0.000	0.000
114	A	113	ALA	0	0.002	0.005	19.521	0.003	0.003	0.000	0.000	0.000
115	A	114	VAL	0	0.041	0.019	20.761	0.017	0.017	0.000	0.000	0.000
116	A	115	THR	0	-0.036	-0.010	22.945	0.013	0.013	0.000	0.000	0.000
117	A	116	PHE	0	-0.014	-0.008	21.465	-0.019	-0.019	0.000	0.000	0.000
118	A	117	GLU	-1	-0.942	-0.967	23.830	-0.109	-0.109	0.000	0.000	0.000
119	A	118	ASP	-1	-0.763	-0.860	24.530	-0.171	-0.171	0.000	0.000	0.000
120	A	119	HIS	0	0.012	0.008	25.646	0.018	0.018	0.000	0.000	0.000
121	A	120	PHE	0	-0.030	-0.048	27.478	-0.006	-0.006	0.000	0.000	0.000
122	A	121	ASP	-1	-0.860	-0.930	30.115	-0.078	-0.078	0.000	0.000	0.000
123	A	122	THR	0	0.028	0.001	33.444	0.002	0.002	0.000	0.000	0.000
124	A	123	ALA	0	0.026	0.025	35.694	0.003	0.003	0.000	0.000	0.000
125	A	124	GLU	-1	-0.875	-0.942	35.193	-0.068	-0.068	0.000	0.000	0.000
126	A	125	MET	0	-0.028	-0.009	31.171	0.002	0.002	0.000	0.000	0.000
127	A	126	ILE	0	-0.018	-0.019	35.813	0.003	0.003	0.000	0.000	0.000
128	A	127	ARG	1	0.882	0.953	39.417	0.062	0.062	0.000	0.000	0.000
129	A	128	LEU	0	-0.051	-0.020	35.213	0.003	0.003	0.000	0.000	0.000
130	A	129	ILE	0	-0.010	-0.017	36.919	0.002	0.002	0.000	0.000	0.000
131	A	130	THR	0	-0.032	0.015	39.895	0.002	0.002	0.000	0.000	0.000
132	A	131	ALA	-1	-0.879	-0.928	43.428	-0.049	-0.049	0.000	0.000	0.000
133	A	132	UNL	0	0.032	0.007	28.605	-0.003	-0.003	0.000	0.000	0.000
134	A	133	UNL	0	-0.006	-0.024	20.093	0.005	0.005	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)