FMO DATABASE

FMODB ID: V2711

Calculation Name: 3HGB-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HGB

Chain ID: A

ChEMBL ID:

UniProt ID: P9WN55

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	136
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1117295.80159
FMO2-HF: Nuclear repulsion	1067658.527286
FMO2-HF: Total energy	-49637.274304
FMO2-MP2: Total energy	-49784.415088

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:21:ACE )

Summations of interaction energy for fragment #1(A:21: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.
-0.221	0.64	-0.005	-0.401	-0.454	-0.001

Interaction energy analysis for fragmet #1(A:21:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.015

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	23	MET	0	-0.043	-0.012	3.858	0.811	1.672	-0.005	-0.401	-0.454	-0.001
4	A	24	SER	0	0.045	0.033	7.118	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	25	ASP	-1	-0.828	-0.919	9.276	-0.571	-0.571	0.000	0.000	0.000	0.000
6	A	26	ILE	0	-0.074	-0.021	12.484	0.068	0.068	0.000	0.000	0.000	0.000
7	A	27	PRO	0	-0.002	0.021	15.642	0.009	0.009	0.000	0.000	0.000	0.000
8	A	28	SER	0	0.042	0.006	18.711	0.017	0.017	0.000	0.000	0.000	0.000
9	A	29	ASP	-1	-0.995	-0.987	21.354	-0.148	-0.148	0.000	0.000	0.000	0.000
10	A	30	LEU	0	-0.077	-0.019	19.843	0.012	0.012	0.000	0.000	0.000	0.000
11	A	31	HIS	0	0.001	0.003	23.237	0.001	0.001	0.000	0.000	0.000	0.000
12	A	32	TYR	0	0.018	-0.034	18.142	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	33	THR	0	0.044	0.031	21.791	0.006	0.006	0.000	0.000	0.000	0.000
14	A	34	ALA	0	0.033	0.004	20.688	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	35	GLU	-1	-0.951	-0.975	19.785	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	36	HIS	0	0.006	0.054	16.047	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	37	GLH	0	-0.013	-0.053	18.536	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	38	TRP	0	-0.034	-0.009	18.732	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	39	ILE	0	-0.007	-0.011	21.733	0.010	0.010	0.000	0.000	0.000	0.000
20	A	40	ARG	1	0.904	0.945	22.193	0.131	0.131	0.000	0.000	0.000	0.000
21	A	41	ARG	1	0.760	0.859	26.651	0.064	0.064	0.000	0.000	0.000	0.000
22	A	42	SER	0	-0.022	-0.021	30.095	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	43	GLY	0	0.027	0.011	31.580	0.001	0.001	0.000	0.000	0.000	0.000
24	A	44	ASP	-1	-0.924	-0.964	35.219	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	45	ASP	-1	-0.850	-0.912	37.476	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	46	THR	0	0.003	0.012	32.573	0.003	0.003	0.000	0.000	0.000	0.000
27	A	47	VAL	0	-0.036	-0.015	29.160	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.810	0.885	25.688	0.081	0.081	0.000	0.000	0.000	0.000
29	A	49	VAL	0	0.001	-0.008	24.518	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	50	GLY	0	0.074	0.017	21.556	0.002	0.002	0.000	0.000	0.000	0.000
31	A	51	ILE	0	0.005	0.025	16.762	0.007	0.007	0.000	0.000	0.000	0.000
32	A	52	THR	0	-0.011	-0.035	15.093	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	53	ASP	-1	-0.775	-0.880	10.326	-0.592	-0.592	0.000	0.000	0.000	0.000
34	A	54	TYR	0	-0.069	-0.035	10.065	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	55	ALA	0	0.027	0.018	11.301	0.054	0.054	0.000	0.000	0.000	0.000
36	A	56	GLN	0	0.018	0.015	10.215	0.106	0.106	0.000	0.000	0.000	0.000
37	A	57	SER	0	-0.043	-0.008	6.897	0.103	0.103	0.000	0.000	0.000	0.000
38	A	58	ALA	0	-0.053	-0.027	10.029	0.095	0.095	0.000	0.000	0.000	0.000
39	A	59	LEU	0	-0.061	-0.014	11.322	0.046	0.046	0.000	0.000	0.000	0.000
40	A	60	GLY	0	-0.002	0.013	12.249	0.040	0.040	0.000	0.000	0.000	0.000
41	A	61	ASP	-1	-0.950	-0.976	13.254	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	62	VAL	0	-0.044	-0.039	15.459	0.019	0.019	0.000	0.000	0.000	0.000
43	A	63	VAL	0	-0.076	-0.054	18.467	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	64	PHE	0	-0.021	-0.013	21.684	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	65	VAL	0	0.033	0.016	22.250	0.000	0.000	0.000	0.000	0.000	0.000
46	A	66	GLN	0	-0.031	0.006	24.758	0.002	0.002	0.000	0.000	0.000	0.000
47	A	67	LEU	0	0.016	-0.002	26.178	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	68	PRO	0	-0.008	0.013	29.319	0.004	0.004	0.000	0.000	0.000	0.000
49	A	69	VAL	0	0.010	-0.001	32.533	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	70	ILE	0	0.038	0.044	34.670	0.000	0.000	0.000	0.000	0.000	0.000
51	A	71	GLY	0	-0.043	-0.029	36.620	0.002	0.002	0.000	0.000	0.000	0.000
52	A	72	THR	0	-0.083	-0.060	35.264	0.003	0.003	0.000	0.000	0.000	0.000
53	A	73	ALA	0	-0.034	-0.017	36.665	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	74	VAL	0	0.011	0.012	32.713	0.002	0.002	0.000	0.000	0.000	0.000
55	A	75	THR	0	-0.046	-0.033	35.201	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	76	ALA	0	0.009	-0.015	31.960	0.000	0.000	0.000	0.000	0.000	0.000
57	A	77	GLY	0	-0.009	-0.015	29.258	0.003	0.003	0.000	0.000	0.000	0.000
58	A	78	GLU	-1	-0.914	-0.947	30.268	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	79	THR	0	-0.011	-0.005	28.171	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	80	PHE	0	-0.045	-0.023	25.756	0.001	0.001	0.000	0.000	0.000	0.000
61	A	81	GLY	0	0.022	-0.011	27.829	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	82	GLU	-1	-0.933	-0.954	24.759	0.014	0.014	0.000	0.000	0.000	0.000
63	A	83	VAL	0	-0.036	-0.011	19.304	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.874	-0.939	21.320	0.032	0.032	0.000	0.000	0.000	0.000
65	A	85	SER	0	0.022	0.003	16.488	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	86	THR	0	-0.031	-0.031	18.473	0.008	0.008	0.000	0.000	0.000	0.000
67	A	87	LYS	1	0.871	0.946	15.307	-0.179	-0.179	0.000	0.000	0.000	0.000
68	A	88	SER	0	-0.036	-0.034	16.381	0.012	0.012	0.000	0.000	0.000	0.000
69	A	89	VAL	0	0.069	0.055	19.336	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	90	SER	0	-0.049	-0.028	19.656	0.010	0.010	0.000	0.000	0.000	0.000
71	A	91	ASP	-1	-0.863	-0.922	21.774	0.002	0.002	0.000	0.000	0.000	0.000
72	A	92	LEU	0	-0.071	-0.022	21.786	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	93	TYR	0	0.061	0.017	24.128	0.005	0.005	0.000	0.000	0.000	0.000
74	A	94	ALA	0	0.004	0.050	26.670	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	95	PRO	0	0.007	0.011	25.811	0.003	0.003	0.000	0.000	0.000	0.000
76	A	96	ILE	0	-0.014	-0.006	28.117	0.001	0.001	0.000	0.000	0.000	0.000
77	A	97	SER	0	0.014	0.001	31.717	0.002	0.002	0.000	0.000	0.000	0.000
78	A	98	GLY	0	0.005	-0.004	35.100	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	99	LYS	1	0.835	0.929	36.644	0.030	0.030	0.000	0.000	0.000	0.000
80	A	100	VAL	0	0.034	0.029	32.367	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	101	SER	0	-0.003	-0.009	34.123	0.002	0.002	0.000	0.000	0.000	0.000
82	A	102	GLU	-1	-0.898	-0.967	31.922	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	103	VAL	0	-0.030	-0.009	29.959	0.000	0.000	0.000	0.000	0.000	0.000
84	A	104	ASN	0	-0.012	-0.011	24.702	0.006	0.006	0.000	0.000	0.000	0.000
85	A	105	SER	0	0.045	0.008	27.894	0.002	0.002	0.000	0.000	0.000	0.000
86	A	106	ASP	-1	-0.950	-0.962	26.129	-0.066	-0.066	0.000	0.000	0.000	0.000
87	A	107	LEU	0	-0.089	-0.052	22.507	0.000	0.000	0.000	0.000	0.000	0.000
88	A	108	ASP	-1	-0.910	-0.936	25.400	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	109	GLY	0	-0.079	-0.042	27.422	0.005	0.005	0.000	0.000	0.000	0.000
90	A	110	THR	0	-0.055	-0.038	21.980	0.002	0.002	0.000	0.000	0.000	0.000
91	A	111	PRO	0	0.062	0.044	21.574	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	112	GLN	0	0.005	-0.008	16.577	0.009	0.009	0.000	0.000	0.000	0.000
93	A	113	LEU	0	-0.002	0.006	17.547	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	114	VAL	0	-0.015	0.002	17.001	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	115	ASN	0	0.001	-0.023	13.319	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	116	SER	0	-0.053	-0.025	13.570	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	117	ASP	-1	-0.866	-0.931	15.441	-0.240	-0.240	0.000	0.000	0.000	0.000
98	A	118	PRO	0	0.037	0.053	13.985	0.026	0.026	0.000	0.000	0.000	0.000
99	A	119	TYR	0	-0.026	-0.044	14.658	0.040	0.040	0.000	0.000	0.000	0.000
100	A	120	GLY	0	0.006	0.005	19.351	0.012	0.012	0.000	0.000	0.000	0.000
101	A	121	ALA	0	-0.027	-0.035	21.396	0.017	0.017	0.000	0.000	0.000	0.000
102	A	122	GLY	0	0.001	0.003	19.987	0.016	0.016	0.000	0.000	0.000	0.000
103	A	123	TRP	0	-0.076	-0.023	21.057	0.007	0.007	0.000	0.000	0.000	0.000
104	A	124	LEU	0	0.024	0.010	21.781	0.007	0.007	0.000	0.000	0.000	0.000
105	A	125	LEU	0	0.005	-0.005	25.078	0.007	0.007	0.000	0.000	0.000	0.000
106	A	126	ASP	-1	-0.773	-0.841	28.060	-0.074	-0.074	0.000	0.000	0.000	0.000
107	A	127	ILE	0	-0.015	-0.007	30.078	0.006	0.006	0.000	0.000	0.000	0.000
108	A	128	GLN	0	-0.031	-0.018	32.882	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	129	VAL	0	-0.053	-0.046	35.479	0.003	0.003	0.000	0.000	0.000	0.000
110	A	130	ASP	-1	-0.833	-0.929	38.148	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	131	SER	0	-0.100	-0.057	41.727	0.001	0.001	0.000	0.000	0.000	0.000
112	A	132	SER	0	-0.028	-0.005	42.600	0.001	0.001	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.878	-0.933	42.461	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	134	VAL	0	-0.038	-0.015	38.131	0.001	0.001	0.000	0.000	0.000	0.000
115	A	135	ALA	0	-0.019	-0.009	37.294	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	136	ALA	0	0.067	0.023	38.017	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	137	LEU	0	0.052	0.026	33.203	0.000	0.000	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.862	-0.899	34.609	-0.052	-0.052	0.000	0.000	0.000	0.000
119	A	139	SER	0	-0.038	-0.024	35.731	0.000	0.000	0.000	0.000	0.000	0.000
120	A	140	ALA	0	0.003	0.011	33.363	0.000	0.000	0.000	0.000	0.000	0.000
121	A	141	LEU	0	0.032	0.015	29.236	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	142	THR	0	-0.094	-0.054	30.355	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	143	THR	0	-0.077	-0.034	30.744	0.001	0.001	0.000	0.000	0.000	0.000
124	A	144	LEU	0	-0.044	-0.011	26.265	0.001	0.001	0.000	0.000	0.000	0.000
125	A	145	LEU	0	-0.034	-0.014	21.733	0.001	0.001	0.000	0.000	0.000	0.000
126	A	146	ASP	-1	-0.777	-0.890	23.521	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	147	ALA	0	0.023	-0.007	19.064	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	148	GLU	-1	-0.984	-0.980	18.679	-0.117	-0.117	0.000	0.000	0.000	0.000
129	A	149	ALA	0	0.008	-0.002	19.350	0.004	0.004	0.000	0.000	0.000	0.000
130	A	150	TYR	0	0.016	-0.027	15.235	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	151	ARG	1	0.871	0.925	11.079	0.404	0.404	0.000	0.000	0.000	0.000
132	A	152	GLY	0	-0.036	-0.011	15.198	0.011	0.011	0.000	0.000	0.000	0.000
133	A	153	THR	0	-0.104	-0.059	17.635	0.025	0.025	0.000	0.000	0.000	0.000
134	A	154	LEU	0	-0.042	-0.006	12.282	0.020	0.020	0.000	0.000	0.000	0.000
135	A	155	THR	0	-0.039	-0.022	11.458	0.013	0.013	0.000	0.000	0.000	0.000
136	A	156	NME	0	-0.014	-0.004	7.781	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ACE )