FMO DATABASE

FMODB ID: Q1RVY

Calculation Name: 4HPQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HPQ

Chain ID: B

ChEMBL ID:

UniProt ID: C5DF24

Base Structure: X-ray

Registration Date: 2023-06-20

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	121
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-931584.084601
FMO2-HF: Nuclear repulsion	882293.076792
FMO2-HF: Total energy	-49291.007809
FMO2-MP2: Total energy	-49434.081541

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(B:11:GLU)

Summations of interaction energy for fragment #1(B:11:GLU)

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.
172.224	176.474	1.211	-1.872	-3.59	0.007

Interaction energy analysis for fragmet #1(B:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.940 / q_NPA : -0.978

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	B	13	PHE	0	0.041	0.007	3.421	-2.589	-0.474	0.014	-0.879	-1.250	0.002
4	B	14	THR	0	-0.061	-0.012	5.799	-3.044	-3.044	0.000	0.000	0.000	0.000
5	B	15	VAL	0	0.077	0.037	9.024	-0.186	-0.186	0.000	0.000	0.000	0.000
6	B	16	THR	0	-0.034	-0.019	12.130	-0.895	-0.895	0.000	0.000	0.000	0.000
7	B	17	VAL	0	0.011	0.014	15.447	-0.056	-0.056	0.000	0.000	0.000	0.000
8	B	18	VAL	0	0.008	-0.005	18.653	-0.490	-0.490	0.000	0.000	0.000	0.000
9	B	19	ASP	-1	-0.763	-0.853	21.533	10.252	10.252	0.000	0.000	0.000	0.000
10	B	20	ARG	1	0.797	0.861	22.142	-12.157	-12.157	0.000	0.000	0.000	0.000
11	B	21	ASN	0	-0.003	0.003	27.207	-0.604	-0.604	0.000	0.000	0.000	0.000
12	B	22	VAL	0	-0.044	-0.002	30.327	0.047	0.047	0.000	0.000	0.000	0.000
13	B	23	LYS	1	0.807	0.890	31.857	-9.204	-9.204	0.000	0.000	0.000	0.000
14	B	24	HIS	0	0.082	0.035	31.326	-0.172	-0.172	0.000	0.000	0.000	0.000
15	B	25	GLN	0	-0.035	-0.012	32.722	-0.059	-0.059	0.000	0.000	0.000	0.000
16	B	40	VAL	0	-0.031	-0.034	27.696	-0.116	-0.116	0.000	0.000	0.000	0.000
17	B	41	GLN	0	-0.022	-0.009	26.969	0.380	0.380	0.000	0.000	0.000	0.000
18	B	42	GLY	0	0.039	0.021	25.688	-0.229	-0.229	0.000	0.000	0.000	0.000
19	B	43	VAL	0	-0.009	0.004	20.310	0.114	0.114	0.000	0.000	0.000	0.000
20	B	44	MET	0	-0.051	-0.014	20.340	-0.345	-0.345	0.000	0.000	0.000	0.000
21	B	45	PHE	0	0.022	-0.016	15.686	0.305	0.305	0.000	0.000	0.000	0.000
22	B	46	ALA	0	0.016	0.029	13.671	-0.574	-0.574	0.000	0.000	0.000	0.000
23	B	47	THR	0	-0.018	-0.013	13.897	0.620	0.620	0.000	0.000	0.000	0.000
24	B	48	ASN	0	-0.026	-0.015	13.292	1.222	1.222	0.000	0.000	0.000	0.000
25	B	49	VAL	0	0.025	0.025	9.193	-0.669	-0.669	0.000	0.000	0.000	0.000
26	B	50	LYS	1	0.847	0.918	10.596	-17.199	-17.199	0.000	0.000	0.000	0.000
27	B	51	TYR	0	0.009	0.000	4.932	1.166	1.166	0.000	0.000	0.000	0.000
28	B	52	ILE	0	0.007	0.002	9.188	-0.387	-0.387	0.000	0.000	0.000	0.000
29	B	53	PHE	0	-0.023	-0.007	6.399	1.659	1.659	0.000	0.000	0.000	0.000
30	B	54	GLU	-1	-0.909	-0.963	11.166	18.205	18.205	0.000	0.000	0.000	0.000
31	B	55	ASP	-1	-0.955	-0.973	14.105	18.568	18.568	0.000	0.000	0.000	0.000
32	B	56	ASP	-1	-0.967	-0.976	14.261	16.351	16.351	0.000	0.000	0.000	0.000
33	B	57	GLN	0	-0.174	-0.166	16.220	-0.244	-0.244	0.000	0.000	0.000	0.000
34	B	58	GLU	-1	-0.841	-0.983	17.964	13.501	13.501	0.000	0.000	0.000	0.000
35	B	59	LEU	0	0.100	0.232	17.795	0.394	0.394	0.000	0.000	0.000	0.000
36	B	60	LEU	0	-0.056	-0.075	20.148	-0.243	-0.243	0.000	0.000	0.000	0.000
37	B	61	PRO	0	-0.031	-0.013	23.831	-0.106	-0.106	0.000	0.000	0.000	0.000
38	B	62	GLU	-1	-0.955	-0.985	27.035	9.748	9.748	0.000	0.000	0.000	0.000
39	B	63	GLN	0	-0.118	-0.066	23.932	-0.301	-0.301	0.000	0.000	0.000	0.000
40	B	64	GLU	-1	-0.924	-0.951	26.293	9.613	9.613	0.000	0.000	0.000	0.000
41	B	65	ASP	-1	-0.867	-0.945	21.374	13.187	13.187	0.000	0.000	0.000	0.000
42	B	66	PRO	0	-0.064	-0.016	24.110	-0.335	-0.335	0.000	0.000	0.000	0.000
43	B	67	ALA	0	-0.049	-0.036	26.422	0.095	0.095	0.000	0.000	0.000	0.000
44	B	68	ILE	0	0.055	0.040	21.273	0.011	0.011	0.000	0.000	0.000	0.000
45	B	69	GLU	-1	-0.998	-0.992	23.967	10.253	10.253	0.000	0.000	0.000	0.000
46	B	70	ASN	0	-0.077	-0.046	21.888	-0.264	-0.264	0.000	0.000	0.000	0.000
47	B	71	VAL	0	0.061	0.045	18.346	0.326	0.326	0.000	0.000	0.000	0.000
48	B	72	VAL	0	-0.042	-0.031	15.164	-0.366	-0.366	0.000	0.000	0.000	0.000
49	B	73	ILE	0	0.014	0.013	14.607	0.586	0.586	0.000	0.000	0.000	0.000
50	B	74	ILE	0	-0.011	-0.015	9.949	-0.248	-0.248	0.000	0.000	0.000	0.000
51	B	75	GLU	-1	-0.870	-0.909	11.682	17.445	17.445	0.000	0.000	0.000	0.000
52	B	76	ALA	0	-0.021	-0.028	7.505	0.758	0.758	0.000	0.000	0.000	0.000
53	B	77	ASP	-1	-0.897	-0.945	9.474	24.018	24.018	0.000	0.000	0.000	0.000
54	B	78	GLU	-1	-0.837	-0.912	8.582	26.068	26.068	0.000	0.000	0.000	0.000
55	B	79	SER	0	-0.118	-0.074	7.027	3.946	3.946	0.000	0.000	0.000	0.000
56	B	80	LEU	0	-0.015	-0.008	2.568	-0.191	1.415	1.157	-0.855	-1.909	0.004
57	B	81	ARG	1	0.909	0.955	6.260	-28.165	-28.165	0.000	0.000	0.000	0.000
58	B	82	VAL	0	-0.039	-0.022	7.505	-1.541	-1.541	0.000	0.000	0.000	0.000
59	B	83	THR	0	0.026	0.011	9.986	-0.988	-0.988	0.000	0.000	0.000	0.000
60	B	84	GLN	0	-0.067	-0.037	13.360	-1.928	-1.928	0.000	0.000	0.000	0.000
61	B	85	VAL	0	-0.035	-0.009	13.396	1.109	1.109	0.000	0.000	0.000	0.000
62	B	86	GLU	-1	-0.884	-0.944	15.820	12.477	12.477	0.000	0.000	0.000	0.000
63	B	87	MET	0	-0.057	-0.008	18.293	0.151	0.151	0.000	0.000	0.000	0.000
64	B	88	ILE	0	0.004	0.007	20.619	-0.628	-0.628	0.000	0.000	0.000	0.000
65	B	89	SER	0	0.027	-0.020	23.195	-0.177	-0.177	0.000	0.000	0.000	0.000
66	B	90	ASP	-1	-0.906	-0.941	25.820	9.612	9.612	0.000	0.000	0.000	0.000
67	B	91	GLN	0	-0.109	-0.059	28.074	-0.678	-0.678	0.000	0.000	0.000	0.000
68	B	92	PHE	0	0.000	-0.007	24.212	-0.112	-0.112	0.000	0.000	0.000	0.000
69	B	93	LYS	1	0.911	0.971	25.223	-10.177	-10.177	0.000	0.000	0.000	0.000
70	B	94	GLN	0	0.068	0.013	19.245	0.175	0.175	0.000	0.000	0.000	0.000
71	B	95	VAL	0	-0.025	-0.017	23.492	-0.278	-0.278	0.000	0.000	0.000	0.000
72	B	96	GLY	0	-0.015	-0.001	21.142	-0.013	-0.013	0.000	0.000	0.000	0.000
73	B	97	TYR	0	-0.023	-0.024	13.592	-0.207	-0.207	0.000	0.000	0.000	0.000
74	B	98	GLU	-1	-0.862	-0.901	15.902	14.337	14.337	0.000	0.000	0.000	0.000
75	B	99	VAL	0	0.030	0.022	9.706	0.266	0.266	0.000	0.000	0.000	0.000
76	B	100	ARG	1	0.809	0.883	10.754	-17.643	-17.643	0.000	0.000	0.000	0.000
77	B	101	ASP	-1	-0.912	-0.969	8.814	28.978	28.978	0.000	0.000	0.000	0.000
78	B	102	GLY	0	-0.002	0.001	6.011	-0.662	-0.662	0.000	0.000	0.000	0.000
79	B	103	ASN	0	-0.033	-0.011	3.042	-4.039	-3.510	0.040	-0.138	-0.431	0.001
80	B	104	GLU	-1	-0.910	-0.948	5.908	21.669	21.669	0.000	0.000	0.000	0.000
81	B	105	VAL	0	-0.045	-0.029	8.951	-1.183	-1.183	0.000	0.000	0.000	0.000
82	B	106	CYS	0	-0.062	-0.034	11.597	-0.707	-0.707	0.000	0.000	0.000	0.000
83	B	107	ILE	0	0.020	0.021	15.279	-0.378	-0.378	0.000	0.000	0.000	0.000
84	B	108	ASP	-1	-0.797	-0.872	17.988	12.465	12.465	0.000	0.000	0.000	0.000
85	B	109	ALA	0	0.018	-0.002	21.633	-0.285	-0.285	0.000	0.000	0.000	0.000
86	B	110	MET	0	-0.046	0.011	23.668	-0.350	-0.350	0.000	0.000	0.000	0.000
87	B	111	SER	0	0.003	-0.071	27.257	-0.032	-0.032	0.000	0.000	0.000	0.000
88	B	112	ARG	1	0.950	0.954	29.469	-9.114	-9.114	0.000	0.000	0.000	0.000
89	B	113	PHE	0	-0.053	-0.003	32.685	-0.290	-0.290	0.000	0.000	0.000	0.000
90	B	114	GLU	-1	-0.800	-0.873	34.685	8.194	8.194	0.000	0.000	0.000	0.000
91	B	115	THR	0	-0.036	-0.033	37.474	-0.137	-0.137	0.000	0.000	0.000	0.000
92	B	116	PRO	0	-0.015	0.011	38.950	-0.155	-0.155	0.000	0.000	0.000	0.000
93	B	117	ARG	1	0.986	0.971	41.666	-6.317	-6.317	0.000	0.000	0.000	0.000
94	B	118	GLN	0	0.022	0.003	40.579	-0.168	-0.168	0.000	0.000	0.000	0.000
95	B	119	LEU	0	0.007	0.030	40.345	-0.043	-0.043	0.000	0.000	0.000	0.000
96	B	120	GLY	0	0.043	0.014	43.826	-0.095	-0.095	0.000	0.000	0.000	0.000
97	B	121	ASN	0	-0.057	-0.042	46.002	-0.225	-0.225	0.000	0.000	0.000	0.000
98	B	122	LEU	0	-0.035	-0.002	41.387	-0.017	-0.017	0.000	0.000	0.000	0.000
99	B	123	PRO	0	0.063	0.029	44.632	-0.081	-0.081	0.000	0.000	0.000	0.000
100	B	124	LEU	0	0.096	0.039	45.615	0.134	0.134	0.000	0.000	0.000	0.000
101	B	125	GLU	-1	-0.939	-0.962	44.399	6.704	6.704	0.000	0.000	0.000	0.000
102	B	126	LYS	1	0.890	0.944	36.674	-7.751	-7.751	0.000	0.000	0.000	0.000
103	B	127	LEU	0	-0.009	-0.005	41.453	0.176	0.176	0.000	0.000	0.000	0.000
104	B	128	VAL	0	-0.008	-0.016	42.421	0.107	0.107	0.000	0.000	0.000	0.000
105	B	129	GLN	0	0.019	0.016	38.233	-0.091	-0.091	0.000	0.000	0.000	0.000
106	B	130	LEU	0	0.003	-0.009	36.869	0.175	0.175	0.000	0.000	0.000	0.000
107	B	131	TYR	0	0.010	0.024	38.140	0.090	0.090	0.000	0.000	0.000	0.000
108	B	132	LYS	1	0.890	0.937	39.124	-6.979	-6.979	0.000	0.000	0.000	0.000
109	B	133	LEU	0	0.046	0.033	32.020	0.080	0.080	0.000	0.000	0.000	0.000
110	B	134	GLN	0	0.002	-0.004	34.718	0.367	0.367	0.000	0.000	0.000	0.000
111	B	135	ASN	0	-0.005	-0.011	35.755	0.084	0.084	0.000	0.000	0.000	0.000
112	B	136	ASP	-1	-0.885	-0.928	33.524	8.377	8.377	0.000	0.000	0.000	0.000
113	B	137	GLN	0	-0.026	-0.032	30.667	0.090	0.090	0.000	0.000	0.000	0.000
114	B	138	LEU	0	0.010	0.013	31.869	0.167	0.167	0.000	0.000	0.000	0.000
115	B	139	HIS	0	-0.076	-0.033	33.804	0.035	0.035	0.000	0.000	0.000	0.000
116	B	140	SER	0	-0.032	-0.029	29.039	0.120	0.120	0.000	0.000	0.000	0.000
117	B	141	LEU	0	0.041	0.014	28.756	0.170	0.170	0.000	0.000	0.000	0.000
118	B	142	PHE	0	-0.057	-0.007	30.968	0.044	0.044	0.000	0.000	0.000	0.000
119	B	143	ASN	0	0.010	-0.015	30.546	-0.249	-0.249	0.000	0.000	0.000	0.000
120	B	144	THR	0	-0.091	-0.042	26.778	0.135	0.135	0.000	0.000	0.000	0.000
121	B	145	LEU	0	-0.040	-0.002	29.132	0.054	0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:GLU)