FMO DATABASE

FMODB ID: Q1Q6Y

Calculation Name: 4HRV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HRV

Chain ID: A

ChEMBL ID:

UniProt ID: Q7BMM3

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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1060514.294943
FMO2-HF: Nuclear repulsion	1009274.027028
FMO2-HF: Total energy	-51240.267916
FMO2-MP2: Total energy	-51390.36579

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:35:PRO)

Summations of interaction energy for fragment #1(A:35:PRO)

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.
-5.288	0.133	2.442	-2.533	-5.328	0

Interaction energy analysis for fragmet #1(A:35:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / 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	37	SER	0	-0.008	-0.009	3.646	-1.121	0.820	-0.017	-0.857	-1.067	0.004
4	A	38	ILE	0	-0.008	-0.010	4.032	0.155	0.557	0.001	-0.044	-0.359	0.000
5	A	39	LEU	0	0.002	0.002	6.180	0.069	0.069	0.000	0.000	0.000	0.000
6	A	40	VAL	0	0.008	0.001	9.554	0.016	0.016	0.000	0.000	0.000	0.000
7	A	41	VAL	0	0.003	0.016	11.626	0.044	0.044	0.000	0.000	0.000	0.000
8	A	42	PRO	0	0.018	-0.006	14.610	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	43	PRO	0	0.006	0.008	16.668	0.021	0.021	0.000	0.000	0.000	0.000
10	A	44	LEU	0	0.001	0.015	18.261	0.016	0.016	0.000	0.000	0.000	0.000
11	A	45	ASN	0	-0.002	-0.001	20.933	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	46	GLU	-1	-0.847	-0.914	22.923	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	47	SER	0	-0.033	-0.029	25.908	0.003	0.003	0.000	0.000	0.000	0.000
14	A	48	PRO	0	-0.006	-0.013	28.340	0.003	0.003	0.000	0.000	0.000	0.000
15	A	49	ASP	-1	-0.868	-0.930	29.842	-0.085	-0.085	0.000	0.000	0.000	0.000
16	A	50	VAL	0	0.056	0.023	28.981	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	51	ASN	0	-0.046	-0.031	27.974	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	52	GLY	0	0.036	0.023	26.406	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	53	THR	0	0.002	-0.009	21.490	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	54	TRP	0	-0.012	0.004	22.427	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	55	GLY	0	0.004	0.004	22.911	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	56	MET	0	0.011	0.008	17.836	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	57	LEU	0	0.023	0.023	15.594	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	58	ALA	0	0.010	0.000	16.173	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	59	SER	0	-0.070	-0.038	17.800	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	60	THR	0	-0.020	-0.024	12.675	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	61	ALA	0	0.016	0.006	12.946	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	62	ALA	0	0.012	0.009	13.113	-0.085	-0.085	0.000	0.000	0.000	0.000
29	A	63	PRO	0	0.091	0.041	13.264	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	64	LEU	0	-0.028	-0.010	7.707	-0.113	-0.113	0.000	0.000	0.000	0.000
31	A	65	SER	0	-0.003	-0.010	9.373	-0.219	-0.219	0.000	0.000	0.000	0.000
32	A	66	GLU	-1	-0.977	-0.982	11.495	-0.597	-0.597	0.000	0.000	0.000	0.000
33	A	67	ALA	0	-0.080	-0.031	9.057	0.012	0.012	0.000	0.000	0.000	0.000
34	A	68	GLY	0	-0.014	0.000	8.250	-0.215	-0.215	0.000	0.000	0.000	0.000
35	A	69	TYR	0	-0.072	-0.027	3.067	-0.960	0.009	0.086	-0.285	-0.770	-0.001
36	A	70	TYR	0	-0.016	-0.017	6.793	0.573	0.573	0.000	0.000	0.000	0.000
37	A	71	VAL	0	0.017	0.006	7.734	-0.066	-0.066	0.000	0.000	0.000	0.000
38	A	72	PHE	0	-0.001	-0.001	8.400	0.100	0.100	0.000	0.000	0.000	0.000
39	A	73	PRO	0	-0.007	0.002	12.165	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	74	ALA	0	0.072	0.016	15.680	0.041	0.041	0.000	0.000	0.000	0.000
41	A	75	ALA	0	0.022	0.014	17.398	0.027	0.027	0.000	0.000	0.000	0.000
42	A	76	VAL	0	0.026	0.015	17.857	0.020	0.020	0.000	0.000	0.000	0.000
43	A	77	VAL	0	0.017	0.026	14.260	0.032	0.032	0.000	0.000	0.000	0.000
44	A	78	GLU	-1	-0.883	-0.943	17.438	-0.086	-0.086	0.000	0.000	0.000	0.000
45	A	79	GLU	-1	-0.885	-0.923	20.533	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	80	THR	0	-0.017	-0.020	18.021	0.020	0.020	0.000	0.000	0.000	0.000
47	A	81	PHE	0	0.007	-0.005	15.268	0.022	0.022	0.000	0.000	0.000	0.000
48	A	82	LYS	1	0.889	0.943	20.813	0.079	0.079	0.000	0.000	0.000	0.000
49	A	83	GLN	0	-0.084	-0.046	23.767	0.017	0.017	0.000	0.000	0.000	0.000
50	A	84	ASN	0	-0.118	-0.062	21.465	0.022	0.022	0.000	0.000	0.000	0.000
51	A	85	GLY	0	-0.010	0.008	23.869	0.007	0.007	0.000	0.000	0.000	0.000
52	A	86	MET	0	-0.042	-0.024	21.248	0.003	0.003	0.000	0.000	0.000	0.000
53	A	87	THR	0	0.006	-0.017	23.495	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	88	ASN	0	-0.060	-0.029	23.874	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	89	ALA	0	0.059	0.033	20.723	0.008	0.008	0.000	0.000	0.000	0.000
56	A	90	ALA	0	0.004	-0.009	20.346	0.006	0.006	0.000	0.000	0.000	0.000
57	A	91	ASP	-1	-0.853	-0.922	21.531	0.019	0.019	0.000	0.000	0.000	0.000
58	A	92	ILE	0	0.017	-0.003	16.566	0.016	0.016	0.000	0.000	0.000	0.000
59	A	93	HIS	0	-0.116	-0.074	16.517	0.032	0.032	0.000	0.000	0.000	0.000
60	A	94	ALA	0	-0.020	0.004	17.271	0.016	0.016	0.000	0.000	0.000	0.000
61	A	95	VAL	0	-0.068	-0.016	16.346	0.025	0.025	0.000	0.000	0.000	0.000
62	A	96	ARG	1	0.876	0.921	15.830	-0.243	-0.243	0.000	0.000	0.000	0.000
63	A	97	PRO	0	0.065	0.025	10.350	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	98	GLU	-1	-0.757	-0.873	11.682	0.391	0.391	0.000	0.000	0.000	0.000
65	A	99	LYS	1	0.842	0.918	13.394	-0.241	-0.241	0.000	0.000	0.000	0.000
66	A	100	LEU	0	0.039	0.022	11.870	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	101	HIS	0	-0.029	-0.017	8.309	0.027	0.027	0.000	0.000	0.000	0.000
68	A	102	GLN	0	-0.040	-0.028	11.537	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	103	ILE	0	-0.044	-0.005	14.811	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	104	PHE	0	-0.002	-0.002	11.853	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	105	GLY	0	0.016	0.018	10.550	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	106	ASN	0	-0.062	-0.045	7.357	0.081	0.081	0.000	0.000	0.000	0.000
73	A	107	ASP	-1	-0.768	-0.864	2.479	1.209	1.847	1.064	-0.791	-0.911	-0.002
74	A	108	ALA	0	-0.003	0.002	2.560	-0.280	0.298	0.332	-0.236	-0.673	-0.001
75	A	109	VAL	0	-0.008	0.016	4.519	-0.261	-0.250	-0.001	-0.015	0.005	0.000
76	A	110	LEU	0	-0.005	0.004	7.843	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	111	TYR	0	-0.002	-0.004	9.487	0.059	0.059	0.000	0.000	0.000	0.000
78	A	112	ILE	0	0.018	-0.001	12.949	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	113	THR	0	-0.020	-0.014	15.476	0.029	0.029	0.000	0.000	0.000	0.000
80	A	114	VAL	0	0.027	0.022	19.102	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	115	THR	0	-0.007	-0.013	21.733	0.010	0.010	0.000	0.000	0.000	0.000
82	A	116	GLU	-1	-0.849	-0.902	24.363	-0.088	-0.088	0.000	0.000	0.000	0.000
83	A	117	TYR	0	0.034	0.010	25.862	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	118	GLY	0	0.035	0.034	28.367	0.009	0.009	0.000	0.000	0.000	0.000
85	A	119	THR	0	-0.073	-0.044	31.964	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	127	VAL	0	-0.007	-0.011	33.544	0.001	0.001	0.000	0.000	0.000	0.000
87	A	128	THR	0	-0.037	0.005	31.049	0.002	0.002	0.000	0.000	0.000	0.000
88	A	129	THR	0	0.005	-0.011	28.279	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	130	VAL	0	0.010	0.005	23.452	0.005	0.005	0.000	0.000	0.000	0.000
90	A	131	SER	0	-0.032	-0.035	23.162	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	132	ALA	0	0.011	0.012	18.997	0.008	0.008	0.000	0.000	0.000	0.000
92	A	133	LYS	1	0.819	0.905	17.095	0.069	0.069	0.000	0.000	0.000	0.000
93	A	134	ALA	0	-0.006	-0.017	12.572	0.001	0.001	0.000	0.000	0.000	0.000
94	A	135	ARG	1	0.964	1.002	10.729	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	136	LEU	0	-0.003	0.005	3.443	-0.327	-0.009	0.013	-0.068	-0.263	0.000
96	A	137	VAL	0	-0.020	-0.013	7.263	0.099	0.099	0.000	0.000	0.000	0.000
97	A	138	ASP	-1	-0.778	-0.889	4.774	2.208	2.279	-0.001	-0.005	-0.064	0.000
98	A	139	SER	0	-0.011	-0.019	5.695	-0.315	-0.315	0.000	0.000	0.000	0.000
99	A	140	ARG	1	0.808	0.891	4.619	-2.727	-2.687	-0.001	-0.001	-0.037	0.000
100	A	141	ASN	0	-0.075	-0.057	7.839	-0.308	-0.308	0.000	0.000	0.000	0.000
101	A	142	GLY	0	0.018	0.020	9.717	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	143	LYS	1	0.938	0.982	7.949	-0.943	-0.943	0.000	0.000	0.000	0.000
103	A	144	GLU	-1	-0.864	-0.918	7.884	0.073	0.073	0.000	0.000	0.000	0.000
104	A	145	LEU	0	-0.077	-0.046	2.504	-0.572	-0.119	0.966	-0.231	-1.189	0.000
105	A	146	TRP	0	0.018	-0.003	6.123	-0.197	-0.197	0.000	0.000	0.000	0.000
106	A	147	SER	0	0.014	-0.012	7.970	0.041	0.041	0.000	0.000	0.000	0.000
107	A	148	GLY	0	-0.017	0.009	11.558	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	149	SER	0	-0.066	-0.035	14.115	0.022	0.022	0.000	0.000	0.000	0.000
109	A	150	ALA	0	0.012	0.014	17.452	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	151	SER	0	-0.030	-0.026	20.062	0.011	0.011	0.000	0.000	0.000	0.000
111	A	152	ILE	0	-0.002	-0.002	21.776	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	153	ARG	1	0.910	0.952	25.834	0.105	0.105	0.000	0.000	0.000	0.000
113	A	154	GLU	-1	-0.783	-0.871	29.594	-0.140	-0.140	0.000	0.000	0.000	0.000
114	A	155	GLY	0	-0.004	-0.001	32.068	0.006	0.006	0.000	0.000	0.000	0.000
115	A	156	SER	0	0.071	0.018	35.836	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	157	ASN	0	-0.071	-0.025	36.935	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	158	ASN	0	-0.072	-0.045	36.880	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	159	SER	0	-0.005	0.001	32.407	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	160	ASN	0	-0.006	-0.015	32.175	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	161	SER	0	0.112	0.044	26.753	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	162	GLY	0	0.007	0.024	27.371	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	163	LEU	0	-0.026	-0.022	28.570	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	164	LEU	0	0.039	0.016	26.740	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	165	GLY	0	0.012	0.012	24.414	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	166	MET	0	-0.060	-0.024	24.432	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	167	LEU	0	0.025	0.009	25.944	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	168	VAL	0	0.013	-0.007	21.583	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	169	SER	0	0.007	0.013	21.060	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	170	ALA	0	0.015	0.013	21.763	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	171	VAL	0	-0.015	-0.016	21.347	0.004	0.004	0.000	0.000	0.000	0.000
131	A	172	VAL	0	0.014	0.000	16.500	0.000	0.000	0.000	0.000	0.000	0.000
132	A	173	ASN	0	-0.032	-0.012	18.559	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	174	GLN	0	-0.009	-0.009	20.686	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	175	ILE	0	-0.005	0.002	16.557	0.013	0.013	0.000	0.000	0.000	0.000
135	A	176	ALA	0	-0.019	0.006	16.331	0.004	0.004	0.000	0.000	0.000	0.000
136	A	177	ASN	0	-0.058	-0.037	17.311	0.005	0.005	0.000	0.000	0.000	0.000
137	A	178	SER	0	-0.062	-0.012	18.837	0.032	0.032	0.000	0.000	0.000	0.000
138	A	179	LEU	0	-0.020	-0.005	20.072	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	180	THR	0	-0.026	-0.015	15.237	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:PRO)