FMO DATABASE

FMODB ID: R1348

Calculation Name: 1K78-A-Xray314

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K78

Chain ID: A

ChEMBL ID:

UniProt ID: P27577

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	126
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-842915.399452
FMO2-HF: Nuclear repulsion	794538.677167
FMO2-HF: Total energy	-48376.722284
FMO2-MP2: Total energy	-48518.201589

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:18:ACE )

Summations of interaction energy for fragment #1(A:18: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.
-0.976	0.959	0.919	-1.546	-1.308	-0.008

Interaction energy analysis for fragmet #1(A:18: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 : -0.016

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	20	VAL	0	0.022	0.017	3.845	0.963	1.871	-0.006	-0.478	-0.424	0.000
4	A	21	ASN	0	-0.027	-0.003	7.372	0.039	0.039	0.000	0.000	0.000	0.000
5	A	22	GLN	0	0.089	0.013	9.756	0.063	0.063	0.000	0.000	0.000	0.000
6	A	23	LEU	0	-0.065	-0.007	12.809	0.054	0.054	0.000	0.000	0.000	0.000
7	A	24	GLY	0	0.028	0.020	12.144	0.061	0.061	0.000	0.000	0.000	0.000
8	A	25	GLY	0	-0.022	-0.016	10.297	0.042	0.042	0.000	0.000	0.000	0.000
9	A	26	VAL	0	0.013	0.017	4.959	-0.208	-0.208	0.000	0.000	0.000	0.000
10	A	27	PHE	0	-0.056	-0.030	4.772	0.158	0.235	0.000	-0.029	-0.048	0.000
11	A	28	VAL	0	0.047	0.015	2.536	-1.364	-0.466	0.920	-1.077	-0.741	-0.008
12	A	29	ASN	0	0.016	-0.003	3.491	-0.163	-0.111	0.005	0.038	-0.095	0.000
13	A	30	GLY	0	0.058	0.041	5.588	0.266	0.266	0.000	0.000	0.000	0.000
14	A	31	ARG	1	0.895	0.948	7.056	-0.584	-0.584	0.000	0.000	0.000	0.000
15	A	32	PRO	0	-0.036	-0.018	8.870	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	33	LEU	0	0.019	0.013	10.089	0.075	0.075	0.000	0.000	0.000	0.000
17	A	34	PRO	0	0.083	0.026	9.688	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	35	ASP	-1	-0.822	-0.931	12.664	0.155	0.155	0.000	0.000	0.000	0.000
19	A	36	VAL	0	0.040	0.028	14.881	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	37	VAL	0	0.011	0.004	12.564	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	38	ARG	1	0.811	0.898	14.208	-0.175	-0.175	0.000	0.000	0.000	0.000
22	A	39	GLN	0	0.029	0.005	17.437	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	40	ARG	1	0.973	0.996	18.746	-0.070	-0.070	0.000	0.000	0.000	0.000
24	A	41	ILE	0	-0.011	-0.003	16.097	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	42	VAL	0	0.010	-0.002	20.352	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	43	GLU	-1	-0.863	-0.913	23.320	0.030	0.030	0.000	0.000	0.000	0.000
27	A	44	LEU	0	0.007	-0.008	21.256	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	45	ALA	0	-0.025	-0.011	24.578	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	46	HIS	0	-0.037	-0.004	26.233	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	47	GLN	0	-0.076	-0.053	28.093	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	48	GLY	0	0.020	0.027	29.268	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	49	VAL	0	-0.072	-0.028	24.372	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	50	ARG	1	1.012	0.988	26.500	0.043	0.043	0.000	0.000	0.000	0.000
34	A	51	PRO	0	0.088	0.040	23.131	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	52	CYS	0	-0.045	-0.013	21.760	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	53	ASP	-1	-0.852	-0.942	21.755	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	54	ILE	0	0.023	0.029	19.254	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	55	SER	0	-0.095	-0.050	17.128	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	56	ARG	1	0.946	0.949	16.930	0.070	0.070	0.000	0.000	0.000	0.000
40	A	57	GLN	0	-0.022	-0.002	18.136	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	58	LEU	0	-0.008	-0.008	15.827	0.004	0.004	0.000	0.000	0.000	0.000
42	A	59	ARG	1	0.889	0.955	12.976	0.147	0.147	0.000	0.000	0.000	0.000
43	A	60	VAL	0	0.018	0.012	12.166	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	61	SER	0	0.036	0.020	12.990	0.011	0.011	0.000	0.000	0.000	0.000
45	A	62	HIS	0	0.116	0.030	14.818	0.037	0.037	0.000	0.000	0.000	0.000
46	A	63	GLY	0	0.047	0.035	17.513	0.018	0.018	0.000	0.000	0.000	0.000
47	A	64	CYS	0	-0.053	-0.021	12.905	0.032	0.032	0.000	0.000	0.000	0.000
48	A	65	VAL	0	0.053	0.023	16.033	0.023	0.023	0.000	0.000	0.000	0.000
49	A	66	SER	0	-0.008	0.002	18.476	0.015	0.015	0.000	0.000	0.000	0.000
50	A	67	LYS	1	0.926	0.962	17.897	0.026	0.026	0.000	0.000	0.000	0.000
51	A	68	ILE	0	-0.049	-0.029	15.378	0.013	0.013	0.000	0.000	0.000	0.000
52	A	69	LEU	0	0.022	0.019	19.816	0.006	0.006	0.000	0.000	0.000	0.000
53	A	70	GLY	0	0.030	0.024	23.110	0.002	0.002	0.000	0.000	0.000	0.000
54	A	71	ARG	1	0.929	0.956	19.402	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	72	TYR	0	0.005	0.002	23.688	0.005	0.005	0.000	0.000	0.000	0.000
56	A	73	TYR	0	0.012	-0.012	25.225	0.002	0.002	0.000	0.000	0.000	0.000
57	A	74	GLU	-1	-0.921	-0.937	27.598	0.014	0.014	0.000	0.000	0.000	0.000
58	A	75	THR	0	-0.098	-0.035	25.933	0.004	0.004	0.000	0.000	0.000	0.000
59	A	76	GLY	0	0.049	0.039	27.699	0.002	0.002	0.000	0.000	0.000	0.000
60	A	77	SER	0	-0.031	-0.024	23.774	0.009	0.009	0.000	0.000	0.000	0.000
61	A	78	ILE	0	0.071	0.028	20.054	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	79	LYS	1	0.879	0.937	19.160	-0.149	-0.149	0.000	0.000	0.000	0.000
63	A	80	PRO	0	-0.060	-0.016	15.564	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	81	GLY	0	0.018	0.004	17.922	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	82	VAL	0	0.011	0.001	18.082	0.022	0.022	0.000	0.000	0.000	0.000
66	A	83	ILE	0	0.001	-0.007	13.063	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	84	GLY	0	-0.004	0.002	17.296	0.011	0.011	0.000	0.000	0.000	0.000
68	A	85	GLY	0	0.012	0.013	18.526	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	86	SER	0	0.008	-0.003	21.994	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	87	LYS	1	0.941	0.980	24.831	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	88	PRO	0	-0.006	-0.019	28.489	0.000	0.000	0.000	0.000	0.000	0.000
72	A	89	LYS	1	0.999	1.007	28.218	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	90	VAL	0	0.121	0.059	32.750	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	91	ALA	0	-0.035	-0.004	34.307	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	92	THR	0	-0.041	-0.026	36.020	0.001	0.001	0.000	0.000	0.000	0.000
76	A	93	PRO	0	0.041	0.003	36.771	0.000	0.000	0.000	0.000	0.000	0.000
77	A	94	LYS	1	1.049	1.021	39.371	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	95	VAL	0	0.017	0.018	39.994	0.000	0.000	0.000	0.000	0.000	0.000
79	A	96	VAL	0	-0.025	-0.019	37.704	0.001	0.001	0.000	0.000	0.000	0.000
80	A	97	GLU	-1	-0.945	-0.970	40.968	0.026	0.026	0.000	0.000	0.000	0.000
81	A	98	LYS	1	0.934	0.972	44.135	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	99	ILE	0	-0.016	0.001	40.854	0.000	0.000	0.000	0.000	0.000	0.000
83	A	100	ALA	0	-0.022	-0.012	44.188	0.000	0.000	0.000	0.000	0.000	0.000
84	A	101	GLU	-1	-0.911	-0.958	45.822	0.021	0.021	0.000	0.000	0.000	0.000
85	A	102	TYR	0	-0.078	-0.106	47.465	0.000	0.000	0.000	0.000	0.000	0.000
86	A	103	LYS	1	0.913	0.968	45.663	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	104	ARG	1	0.951	0.968	48.979	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	105	GLN	0	0.007	0.026	51.237	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	106	ASN	0	-0.015	-0.006	52.450	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	107	PRO	0	0.031	0.019	50.579	0.001	0.001	0.000	0.000	0.000	0.000
91	A	108	THR	0	-0.001	-0.015	50.135	0.001	0.001	0.000	0.000	0.000	0.000
92	A	109	MET	0	-0.031	0.022	49.519	0.000	0.000	0.000	0.000	0.000	0.000
93	A	110	PHE	0	-0.003	-0.025	47.728	0.002	0.002	0.000	0.000	0.000	0.000
94	A	111	ALA	0	-0.004	-0.018	42.796	0.000	0.000	0.000	0.000	0.000	0.000
95	A	112	TRP	0	-0.016	-0.017	44.909	0.000	0.000	0.000	0.000	0.000	0.000
96	A	113	GLU	-1	-0.766	-0.861	46.107	0.022	0.022	0.000	0.000	0.000	0.000
97	A	114	ILE	0	-0.019	-0.013	44.640	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	115	ARG	1	0.849	0.916	43.142	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	116	ASP	-1	-0.797	-0.911	45.338	0.019	0.019	0.000	0.000	0.000	0.000
100	A	117	ARG	1	0.842	0.927	48.765	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	118	LEU	0	-0.008	-0.013	43.098	0.000	0.000	0.000	0.000	0.000	0.000
102	A	119	LEU	0	-0.018	0.003	44.853	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	120	ALA	0	-0.010	-0.001	48.133	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	121	GLU	-1	-0.811	-0.856	50.402	0.018	0.018	0.000	0.000	0.000	0.000
105	A	122	ARG	1	0.901	0.950	48.601	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	123	VAL	0	-0.031	-0.004	44.238	0.000	0.000	0.000	0.000	0.000	0.000
107	A	124	CYS	0	-0.123	-0.073	42.493	0.002	0.002	0.000	0.000	0.000	0.000
108	A	125	ASP	-1	-0.759	-0.875	42.526	0.013	0.013	0.000	0.000	0.000	0.000
109	A	126	ASN	0	-0.026	-0.038	43.026	0.003	0.003	0.000	0.000	0.000	0.000
110	A	127	ASP	-1	-0.888	-0.932	38.710	0.014	0.014	0.000	0.000	0.000	0.000
111	A	128	THR	0	-0.114	-0.049	38.118	0.002	0.002	0.000	0.000	0.000	0.000
112	A	129	VAL	0	-0.028	-0.009	39.027	0.003	0.003	0.000	0.000	0.000	0.000
113	A	130	PRO	0	-0.023	-0.012	37.701	0.002	0.002	0.000	0.000	0.000	0.000
114	A	131	SER	0	0.070	0.033	35.435	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	132	VAL	0	0.119	0.035	38.306	0.001	0.001	0.000	0.000	0.000	0.000
116	A	133	SER	0	-0.003	-0.002	34.963	0.002	0.002	0.000	0.000	0.000	0.000
117	A	134	SER	0	-0.049	-0.034	34.689	0.004	0.004	0.000	0.000	0.000	0.000
118	A	135	ILE	0	0.059	0.049	36.088	0.002	0.002	0.000	0.000	0.000	0.000
119	A	136	ASN	0	0.074	0.029	39.170	0.000	0.000	0.000	0.000	0.000	0.000
120	A	137	ARG	1	0.880	0.952	31.633	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	138	ILE	0	-0.071	-0.043	36.293	0.002	0.002	0.000	0.000	0.000	0.000
122	A	139	ILE	0	-0.015	0.000	37.662	0.000	0.000	0.000	0.000	0.000	0.000
123	A	140	ARG	1	0.948	0.957	33.978	-0.059	-0.059	0.000	0.000	0.000	0.000
124	A	141	THR	0	-0.052	-0.007	33.387	0.004	0.004	0.000	0.000	0.000	0.000
125	A	142	LYS	1	0.940	0.977	36.470	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	143	NME	0	0.052	0.030	38.049	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ACE )