FMO DATABASE

FMODB ID: 6NG9Z

Calculation Name: 4O6K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O6K

Chain ID: A

ChEMBL ID:

UniProt ID: Q5TLE4

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	141
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1415147.695421
FMO2-HF: Nuclear repulsion	1355462.799468
FMO2-HF: Total energy	-59684.895953
FMO2-MP2: Total energy	-59854.242103

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:GLY)

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

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.
-8.822	-3.313	5.862	-5.892	-5.48	-0.039

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.009

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	ARG	1	0.890	0.934	3.796	2.186	3.960	-0.014	-0.986	-0.774	0.006
4	A	4	PRO	0	0.014	0.024	6.654	0.400	0.400	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.065	0.013	7.011	-0.328	-0.328	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.027	-0.008	7.568	0.080	0.080	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.007	0.002	5.465	0.234	0.234	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.852	-0.926	2.344	-4.729	-2.397	3.444	-3.358	-2.418	-0.032
9	A	9	SER	0	-0.054	-0.018	5.087	0.679	0.729	-0.001	-0.002	-0.047	0.000
10	A	10	SER	0	0.033	0.006	8.777	-0.165	-0.165	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.016	0.006	10.180	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.001	-0.009	10.114	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	13	TRP	0	0.012	0.005	6.263	0.250	0.250	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.045	-0.015	11.703	0.052	0.052	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.859	-0.931	14.983	-0.193	-0.193	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.019	-0.014	12.288	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.016	-0.003	15.447	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.002	-0.008	17.051	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.046	-0.025	19.170	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.035	-0.028	18.815	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.838	-0.905	20.816	-0.102	-0.102	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.052	-0.032	23.034	0.022	0.022	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.006	-0.001	23.769	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.819	0.900	22.862	0.139	0.139	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.102	-0.028	26.293	0.017	0.017	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.804	-0.900	28.883	-0.117	-0.117	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.950	-0.986	30.984	-0.102	-0.102	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.813	-0.879	27.515	-0.195	-0.195	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.098	-0.058	29.146	0.019	0.019	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.864	-0.923	23.847	-0.237	-0.237	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.106	-0.057	26.852	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.892	0.928	17.810	0.406	0.406	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.025	-0.024	23.640	0.010	0.010	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.066	-0.026	17.074	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.031	-0.009	20.118	0.025	0.025	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.028	-0.018	17.443	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.023	0.000	14.731	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.002	0.003	15.212	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.027	-0.006	11.094	-0.077	-0.077	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.873	-0.941	13.020	-0.356	-0.356	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.027	0.003	15.471	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.058	-0.009	10.247	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.016	-0.005	8.613	-0.082	-0.082	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.955	-0.955	12.451	-0.377	-0.377	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.878	-0.953	14.169	-0.522	-0.522	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.071	-0.029	15.140	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.000	-0.027	13.586	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.093	-0.013	7.834	0.601	0.601	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.054	-0.026	12.968	0.011	0.011	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.033	-0.014	16.171	0.080	0.080	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.022	-0.009	13.865	0.117	0.117	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.047	0.031	14.453	0.030	0.030	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.833	0.913	15.889	0.455	0.455	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.026	-0.018	18.268	0.065	0.065	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.022	0.019	13.826	0.052	0.052	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.813	0.909	17.759	0.459	0.459	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.051	-0.035	20.541	0.047	0.047	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.014	-0.020	19.391	0.025	0.025	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.033	-0.009	18.995	0.033	0.033	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.113	-0.069	21.661	0.051	0.051	0.000	0.000	0.000	0.000
61	A	61	HIS	0	0.029	0.030	24.803	0.028	0.028	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.008	0.018	22.597	0.017	0.017	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.001	-0.013	18.881	0.017	0.017	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.942	-0.949	23.479	-0.190	-0.190	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.001	-0.023	26.609	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.864	-0.917	29.439	-0.131	-0.131	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.896	-0.935	32.825	-0.102	-0.102	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.029	0.006	31.649	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.002	-0.004	27.699	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.917	-0.970	27.700	-0.177	-0.177	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.076	-0.022	28.585	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.789	0.902	27.857	0.142	0.142	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.045	-0.057	23.878	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.047	0.027	25.354	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.007	0.007	20.118	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.023	0.011	20.838	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.926	0.964	21.662	0.135	0.135	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.040	-0.023	17.797	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.040	0.017	16.372	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.921	0.969	17.118	0.179	0.179	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.856	-0.916	19.007	-0.244	-0.244	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.026	-0.016	15.427	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.012	-0.006	13.318	-0.087	-0.087	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.008	0.005	15.522	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.870	0.927	15.401	0.299	0.299	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.027	0.022	10.922	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.768	-0.877	13.345	-0.513	-0.513	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.074	-0.048	16.074	0.051	0.051	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.921	-0.956	11.003	-0.869	-0.869	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.012	-0.012	10.467	0.019	0.019	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.005	-0.015	14.425	0.054	0.054	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.051	-0.011	17.201	0.081	0.081	0.000	0.000	0.000	0.000
93	A	93	HIS	0	-0.035	-0.019	14.125	0.071	0.071	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.966	0.975	18.325	0.379	0.379	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.017	0.004	21.347	0.057	0.057	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.745	-0.835	21.952	-0.358	-0.358	0.000	0.000	0.000	0.000
97	A	98	TYR	0	0.056	0.011	19.625	0.017	0.017	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.037	-0.045	23.185	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.030	-0.017	25.662	0.009	0.009	0.000	0.000	0.000	0.000
100	A	101	HIS	0	0.125	0.049	22.029	0.021	0.021	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.006	-0.015	25.114	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.057	0.034	20.115	0.022	0.022	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.010	0.016	21.154	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.803	0.892	23.428	0.287	0.287	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.036	-0.004	24.509	0.010	0.010	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.085	0.056	22.641	0.014	0.014	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.954	0.981	24.843	0.319	0.319	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.922	0.973	27.439	0.237	0.237	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.029	-0.005	26.595	0.028	0.028	0.000	0.000	0.000	0.000
110	A	111	TYR	0	0.042	0.027	26.508	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	HIS	0	0.021	0.002	28.534	0.008	0.008	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.037	-0.029	31.936	0.012	0.012	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.015	0.008	30.314	0.009	0.009	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.013	-0.020	31.707	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.104	-0.036	33.329	0.010	0.010	0.000	0.000	0.000	0.000
116	A	117	MET	0	-0.043	-0.015	35.651	0.007	0.007	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.790	-0.894	35.107	-0.125	-0.125	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.022	0.013	32.053	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.006	0.003	31.594	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.032	0.013	30.717	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.024	-0.006	29.528	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.789	0.872	26.706	0.187	0.187	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.055	0.038	25.783	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.831	0.934	25.197	0.191	0.191	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.004	-0.003	23.151	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.007	0.011	21.362	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.047	0.046	20.327	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.770	-0.874	19.104	-0.358	-0.358	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.026	-0.045	15.939	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.028	0.008	13.302	-0.186	-0.186	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.009	0.005	12.880	-0.115	-0.115	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.015	0.008	13.018	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.007	-0.021	9.118	-0.234	-0.234	0.000	0.000	0.000	0.000
134	A	135	HIS	0	-0.013	-0.022	8.153	-0.386	-0.386	0.000	0.000	0.000	0.000
135	A	136	TYR	0	0.018	0.010	8.413	-0.248	-0.248	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.003	0.010	9.660	-0.122	-0.122	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.047	-0.016	2.672	-3.104	-2.098	2.342	-1.352	-1.997	-0.012
138	A	139	GLU	-1	-0.839	-0.908	4.710	-2.774	-2.843	-0.001	-0.024	0.095	0.000
139	A	140	SER	0	-0.020	-0.023	6.282	0.250	0.250	0.000	0.000	0.000	0.000
140	A	142	THR	0	0.089	0.047	2.961	-0.629	-0.213	0.092	-0.170	-0.339	-0.001
141	A	143	PRO	0	-0.094	-0.030	5.639	0.712	0.712	0.000	0.000	0.000	0.000

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