FMO DATABASE

FMODB ID: R5LK8

Calculation Name: 3HGB-A-Xray372

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: 2023-03-14

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1111139.813563
FMO2-HF: Nuclear repulsion	1061673.129222
FMO2-HF: Total energy	-49466.684341
FMO2-MP2: Total energy	-49613.304392

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:22:SER)

Summations of interaction energy for fragment #1(A:22:SER)

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.
-6.651	-4.379	-0.001	-1.018	-1.253	0.003

Interaction energy analysis for fragmet #1(A:22:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.010

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	24	SER	0	0.050	0.035	3.649	-2.207	-0.123	0.001	-1.011	-1.074	0.003
4	A	25	ASP	-1	-0.850	-0.920	4.965	-1.197	-1.048	-0.001	-0.005	-0.143	0.000
5	A	26	ILE	0	-0.072	-0.015	7.704	0.202	0.202	0.000	0.000	0.000	0.000
6	A	27	PRO	0	0.008	0.027	11.110	0.140	0.140	0.000	0.000	0.000	0.000
7	A	28	SER	0	0.044	0.012	13.757	0.019	0.019	0.000	0.000	0.000	0.000
8	A	29	ASP	-1	-0.926	-0.952	16.543	-0.563	-0.563	0.000	0.000	0.000	0.000
9	A	30	LEU	0	-0.060	-0.010	15.011	0.059	0.059	0.000	0.000	0.000	0.000
10	A	31	HIS	0	-0.003	-0.001	18.610	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	32	TYR	0	0.020	-0.035	13.649	-0.092	-0.092	0.000	0.000	0.000	0.000
12	A	33	THR	0	0.014	0.000	18.067	0.048	0.048	0.000	0.000	0.000	0.000
13	A	34	ALA	0	0.021	0.002	17.362	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	35	GLU	-1	-0.906	-0.942	17.213	-0.593	-0.593	0.000	0.000	0.000	0.000
15	A	36	HIS	0	-0.001	0.027	13.283	-0.148	-0.148	0.000	0.000	0.000	0.000
16	A	37	GLH	0	0.026	0.000	14.966	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	38	TRP	0	-0.029	-0.016	14.430	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	39	ILE	0	-0.013	-0.010	17.431	0.071	0.071	0.000	0.000	0.000	0.000
19	A	40	ARG	1	0.847	0.915	16.943	0.509	0.509	0.000	0.000	0.000	0.000
20	A	41	ARG	1	0.760	0.866	21.928	0.281	0.281	0.000	0.000	0.000	0.000
21	A	42	SER	0	-0.006	-0.014	25.323	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	43	GLY	0	0.016	0.006	26.758	0.020	0.020	0.000	0.000	0.000	0.000
23	A	44	ASP	-1	-0.936	-0.969	30.460	-0.196	-0.196	0.000	0.000	0.000	0.000
24	A	45	ASP	-1	-0.823	-0.878	32.933	-0.191	-0.191	0.000	0.000	0.000	0.000
25	A	46	THR	0	-0.006	-0.004	28.121	0.003	0.003	0.000	0.000	0.000	0.000
26	A	47	VAL	0	-0.039	-0.015	24.645	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	48	ARG	1	0.808	0.886	21.213	0.285	0.285	0.000	0.000	0.000	0.000
28	A	49	VAL	0	0.005	-0.007	20.560	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	50	GLY	0	0.079	0.029	17.272	0.047	0.047	0.000	0.000	0.000	0.000
30	A	51	ILE	0	0.002	0.020	13.585	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	52	THR	0	-0.008	-0.031	10.984	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	53	ASP	-1	-0.797	-0.901	5.237	-4.002	-4.002	0.000	0.000	0.000	0.000
33	A	54	TYR	0	-0.072	-0.039	6.934	-0.115	-0.115	0.000	0.000	0.000	0.000
34	A	55	ALA	0	0.026	0.019	7.925	0.176	0.176	0.000	0.000	0.000	0.000
35	A	56	GLN	0	0.015	0.013	6.936	0.444	0.444	0.000	0.000	0.000	0.000
36	A	57	SER	0	-0.044	-0.008	4.770	0.598	0.637	-0.001	-0.002	-0.036	0.000
37	A	58	ALA	0	-0.044	-0.025	7.849	0.298	0.298	0.000	0.000	0.000	0.000
38	A	59	LEU	0	-0.058	-0.013	10.173	0.202	0.202	0.000	0.000	0.000	0.000
39	A	60	GLY	0	0.002	0.023	11.427	0.142	0.142	0.000	0.000	0.000	0.000
40	A	61	ASP	-1	-0.910	-0.947	12.353	0.180	0.180	0.000	0.000	0.000	0.000
41	A	62	VAL	0	-0.032	-0.032	14.140	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	63	VAL	0	-0.068	-0.056	16.521	0.045	0.045	0.000	0.000	0.000	0.000
43	A	64	PHE	0	-0.029	-0.013	20.065	0.016	0.016	0.000	0.000	0.000	0.000
44	A	65	VAL	0	0.025	0.013	19.449	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	66	GLN	0	-0.032	0.006	22.089	0.032	0.032	0.000	0.000	0.000	0.000
46	A	67	LEU	0	0.015	-0.003	22.509	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	68	PRO	0	0.005	0.018	26.122	0.020	0.020	0.000	0.000	0.000	0.000
48	A	69	VAL	0	-0.001	-0.005	29.235	0.003	0.003	0.000	0.000	0.000	0.000
49	A	70	ILE	0	0.045	0.048	30.751	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	71	GLY	0	-0.041	-0.027	32.819	0.012	0.012	0.000	0.000	0.000	0.000
51	A	72	THR	0	-0.084	-0.062	31.922	0.007	0.007	0.000	0.000	0.000	0.000
52	A	73	ALA	0	-0.034	-0.015	32.922	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	74	VAL	0	0.006	0.004	28.955	0.001	0.001	0.000	0.000	0.000	0.000
54	A	75	THR	0	-0.060	-0.054	31.903	0.000	0.000	0.000	0.000	0.000	0.000
55	A	76	ALA	0	0.003	-0.013	28.454	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	77	GLY	0	-0.003	-0.014	26.210	0.010	0.010	0.000	0.000	0.000	0.000
57	A	78	GLU	-1	-0.890	-0.914	27.291	-0.197	-0.197	0.000	0.000	0.000	0.000
58	A	79	THR	0	-0.026	-0.017	25.572	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	80	PHE	0	-0.053	-0.024	22.229	0.023	0.023	0.000	0.000	0.000	0.000
60	A	81	GLY	0	0.016	-0.014	24.870	0.017	0.017	0.000	0.000	0.000	0.000
61	A	82	GLU	-1	-0.935	-0.959	22.305	-0.200	-0.200	0.000	0.000	0.000	0.000
62	A	83	VAL	0	-0.023	-0.007	16.680	0.013	0.013	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.869	-0.940	19.583	-0.128	-0.128	0.000	0.000	0.000	0.000
64	A	85	SER	0	0.015	-0.004	15.678	0.027	0.027	0.000	0.000	0.000	0.000
65	A	86	THR	0	-0.032	-0.030	17.847	0.005	0.005	0.000	0.000	0.000	0.000
66	A	87	LYS	1	0.873	0.947	15.801	0.169	0.169	0.000	0.000	0.000	0.000
67	A	88	SER	0	-0.040	-0.032	15.984	0.010	0.010	0.000	0.000	0.000	0.000
68	A	89	VAL	0	0.064	0.051	18.836	0.005	0.005	0.000	0.000	0.000	0.000
69	A	90	SER	0	-0.047	-0.026	18.016	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	91	ASP	-1	-0.801	-0.881	20.014	-0.257	-0.257	0.000	0.000	0.000	0.000
71	A	92	LEU	0	-0.078	-0.024	18.727	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	93	TYR	0	0.005	-0.016	21.669	0.027	0.027	0.000	0.000	0.000	0.000
73	A	94	ALA	0	0.015	0.020	23.232	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	95	PRO	0	0.001	0.008	21.949	0.003	0.003	0.000	0.000	0.000	0.000
75	A	96	ILE	0	-0.016	-0.009	24.391	0.005	0.005	0.000	0.000	0.000	0.000
76	A	97	SER	0	0.002	-0.005	27.844	0.002	0.002	0.000	0.000	0.000	0.000
77	A	98	GLY	0	0.006	-0.003	31.283	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	99	LYS	1	0.836	0.924	32.629	0.161	0.161	0.000	0.000	0.000	0.000
79	A	100	VAL	0	0.039	0.033	28.444	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	101	SER	0	-0.009	-0.013	29.925	0.012	0.012	0.000	0.000	0.000	0.000
81	A	102	GLU	-1	-0.896	-0.971	27.692	-0.147	-0.147	0.000	0.000	0.000	0.000
82	A	103	VAL	0	-0.023	-0.006	25.996	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	104	ASN	0	-0.006	-0.010	20.583	0.044	0.044	0.000	0.000	0.000	0.000
84	A	105	SER	0	0.037	0.010	24.274	0.001	0.001	0.000	0.000	0.000	0.000
85	A	106	ASP	-1	-0.954	-0.971	22.455	-0.114	-0.114	0.000	0.000	0.000	0.000
86	A	107	LEU	0	-0.084	-0.044	18.963	0.015	0.015	0.000	0.000	0.000	0.000
87	A	108	ASP	-1	-0.916	-0.944	22.171	-0.107	-0.107	0.000	0.000	0.000	0.000
88	A	109	GLY	0	-0.075	-0.037	24.904	0.014	0.014	0.000	0.000	0.000	0.000
89	A	110	THR	0	-0.055	-0.038	19.206	0.037	0.037	0.000	0.000	0.000	0.000
90	A	111	PRO	0	0.062	0.043	19.204	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	112	GLN	0	-0.051	-0.044	14.465	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	113	LEU	0	-0.009	0.007	14.531	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	114	VAL	0	-0.015	-0.001	13.758	-0.071	-0.071	0.000	0.000	0.000	0.000
94	A	115	ASN	0	0.013	-0.023	10.726	-0.080	-0.080	0.000	0.000	0.000	0.000
95	A	116	SER	0	-0.048	-0.025	9.967	-0.059	-0.059	0.000	0.000	0.000	0.000
96	A	117	ASP	-1	-0.868	-0.933	11.560	-0.421	-0.421	0.000	0.000	0.000	0.000
97	A	118	PRO	0	0.040	0.053	9.603	0.021	0.021	0.000	0.000	0.000	0.000
98	A	119	TYR	0	-0.046	-0.060	9.715	0.069	0.069	0.000	0.000	0.000	0.000
99	A	120	GLY	0	-0.001	-0.001	14.621	0.046	0.046	0.000	0.000	0.000	0.000
100	A	121	ALA	0	-0.040	-0.039	16.858	0.015	0.015	0.000	0.000	0.000	0.000
101	A	122	GLY	0	-0.001	0.000	15.974	0.043	0.043	0.000	0.000	0.000	0.000
102	A	123	TRP	0	-0.071	-0.018	17.005	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	124	LEU	0	0.024	0.007	18.548	0.038	0.038	0.000	0.000	0.000	0.000
104	A	125	LEU	0	-0.006	-0.007	21.127	0.041	0.041	0.000	0.000	0.000	0.000
105	A	126	ASP	-1	-0.780	-0.848	23.776	-0.301	-0.301	0.000	0.000	0.000	0.000
106	A	127	ILE	0	0.001	0.004	26.053	0.015	0.015	0.000	0.000	0.000	0.000
107	A	128	GLN	0	-0.049	-0.038	28.634	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	129	VAL	0	-0.041	-0.044	31.115	0.004	0.004	0.000	0.000	0.000	0.000
109	A	130	ASP	-1	-0.808	-0.889	33.809	-0.138	-0.138	0.000	0.000	0.000	0.000
110	A	131	SER	0	-0.047	-0.042	37.435	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	132	SER	0	-0.105	-0.059	38.271	0.004	0.004	0.000	0.000	0.000	0.000
112	A	133	ASP	-1	-0.891	-0.932	38.294	-0.141	-0.141	0.000	0.000	0.000	0.000
113	A	134	VAL	0	-0.045	-0.019	34.110	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	135	ALA	0	-0.021	-0.009	33.305	0.004	0.004	0.000	0.000	0.000	0.000
115	A	136	ALA	0	0.072	0.028	33.828	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	137	LEU	0	0.054	0.030	28.908	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	138	GLU	-1	-0.850	-0.902	30.282	-0.243	-0.243	0.000	0.000	0.000	0.000
118	A	139	SER	0	-0.053	-0.031	31.530	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	140	ALA	0	0.009	0.015	29.369	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	141	LEU	0	0.035	0.018	24.944	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	142	THR	0	-0.091	-0.056	26.355	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	143	THR	0	-0.082	-0.037	27.162	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	144	LEU	0	-0.042	-0.007	22.339	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	145	LEU	0	-0.029	-0.010	18.489	0.012	0.012	0.000	0.000	0.000	0.000
125	A	146	ASP	-1	-0.791	-0.893	19.927	-0.645	-0.645	0.000	0.000	0.000	0.000
126	A	147	ALA	0	0.025	-0.007	15.087	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	148	GLU	-1	-0.980	-0.980	15.261	-0.770	-0.770	0.000	0.000	0.000	0.000
128	A	149	ALA	0	-0.005	-0.011	16.829	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	150	TYR	0	0.028	-0.004	11.486	-0.138	-0.138	0.000	0.000	0.000	0.000
130	A	151	ARG	1	0.881	0.930	7.641	2.835	2.835	0.000	0.000	0.000	0.000
131	A	152	GLY	0	-0.037	-0.013	13.301	-0.095	-0.095	0.000	0.000	0.000	0.000
132	A	153	THR	0	-0.100	-0.056	15.239	0.080	0.080	0.000	0.000	0.000	0.000
133	A	154	LEU	0	-0.050	-0.008	9.498	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	155	THR	0	-0.045	-0.019	8.028	0.126	0.126	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:SER)