FMO DATABASE

FMODB ID: R5188

Calculation Name: 4HRV-A-Xray321

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: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	143
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1072453.632055
FMO2-HF: Nuclear repulsion	1020872.112052
FMO2-HF: Total energy	-51581.520003
FMO2-MP2: Total energy	-51732.737066

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:34:ACE )

Summations of interaction energy for fragment #1(A:34: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.
0.145	0.789	-0.001	-0.23	-0.413	0

Interaction energy analysis for fragmet #1(A:34:ACE )

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 : -0.015

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].
3	A	36	ALA	0	0.054	0.034	3.852	1.166	1.810	-0.001	-0.230	-0.413
4	A	37	SER	0	-0.012	0.000	5.980	0.769	0.769	0.000	0.000	0.000
5	A	38	ILE	0	-0.009	-0.011	8.783	-0.134	-0.134	0.000	0.000	0.000
6	A	39	LEU	0	0.009	0.001	11.174	0.102	0.102	0.000	0.000	0.000
7	A	40	VAL	0	0.010	0.003	14.525	0.012	0.012	0.000	0.000	0.000
8	A	41	VAL	0	-0.010	0.010	17.024	0.023	0.023	0.000	0.000	0.000
9	A	42	PRO	0	0.014	-0.010	19.960	0.009	0.009	0.000	0.000	0.000
10	A	43	PRO	0	-0.001	0.001	22.188	0.003	0.003	0.000	0.000	0.000
11	A	44	LEU	0	0.018	0.026	23.681	0.009	0.009	0.000	0.000	0.000
12	A	45	ASN	0	-0.010	-0.010	26.079	0.004	0.004	0.000	0.000	0.000
13	A	46	GLU	-1	-0.964	-0.980	27.684	-0.064	-0.064	0.000	0.000	0.000
14	A	47	SER	0	-0.043	-0.030	30.815	0.007	0.007	0.000	0.000	0.000
15	A	48	PRO	0	-0.018	-0.018	33.411	-0.001	-0.001	0.000	0.000	0.000
16	A	49	ASP	-1	-0.877	-0.939	35.245	-0.051	-0.051	0.000	0.000	0.000
17	A	50	VAL	0	0.062	0.033	34.412	-0.005	-0.005	0.000	0.000	0.000
18	A	51	ASN	0	-0.029	-0.027	33.538	-0.008	-0.008	0.000	0.000	0.000
19	A	52	GLY	0	0.031	0.021	31.899	-0.003	-0.003	0.000	0.000	0.000
20	A	53	THR	0	-0.012	-0.012	27.258	-0.001	-0.001	0.000	0.000	0.000
21	A	54	TRP	0	0.000	0.006	27.977	-0.011	-0.011	0.000	0.000	0.000
22	A	55	GLY	0	-0.003	0.000	28.215	0.003	0.003	0.000	0.000	0.000
23	A	56	MET	0	0.004	0.004	23.559	-0.004	-0.004	0.000	0.000	0.000
24	A	57	LEU	0	0.030	0.024	21.089	-0.006	-0.006	0.000	0.000	0.000
25	A	58	ALA	0	0.012	0.002	21.442	-0.018	-0.018	0.000	0.000	0.000
26	A	59	SER	0	-0.071	-0.034	22.629	-0.003	-0.003	0.000	0.000	0.000
27	A	60	THR	0	-0.016	-0.019	17.838	-0.009	-0.009	0.000	0.000	0.000
28	A	61	ALA	0	0.016	0.005	17.608	-0.019	-0.019	0.000	0.000	0.000
29	A	62	ALA	0	0.020	0.005	17.205	-0.022	-0.022	0.000	0.000	0.000
30	A	63	PRO	0	0.071	0.031	17.382	-0.007	-0.007	0.000	0.000	0.000
31	A	64	LEU	0	-0.011	-0.003	12.418	-0.008	-0.008	0.000	0.000	0.000
32	A	65	SER	0	0.008	-0.001	12.637	-0.051	-0.051	0.000	0.000	0.000
33	A	66	GLU	-1	-0.988	-0.982	13.822	-0.109	-0.109	0.000	0.000	0.000
34	A	67	ALA	0	-0.077	-0.032	11.505	0.025	0.025	0.000	0.000	0.000
35	A	68	GLY	0	-0.017	-0.002	10.007	0.012	0.012	0.000	0.000	0.000
36	A	69	TYR	0	-0.072	-0.026	6.396	-0.077	-0.077	0.000	0.000	0.000
37	A	70	TYR	0	-0.018	-0.019	9.608	0.155	0.155	0.000	0.000	0.000
38	A	71	VAL	0	0.016	0.005	11.672	-0.101	-0.101	0.000	0.000	0.000
39	A	72	PHE	0	-0.019	-0.009	12.086	0.050	0.050	0.000	0.000	0.000
40	A	73	PRO	0	0.005	0.007	16.318	0.033	0.033	0.000	0.000	0.000
41	A	74	ALA	0	0.075	0.017	19.910	0.006	0.006	0.000	0.000	0.000
42	A	75	ALA	0	0.031	0.017	22.163	0.005	0.005	0.000	0.000	0.000
43	A	76	VAL	0	0.027	0.017	21.561	0.009	0.009	0.000	0.000	0.000
44	A	77	VAL	0	0.013	0.016	18.990	0.004	0.004	0.000	0.000	0.000
45	A	78	GLU	-1	-0.951	-0.984	21.935	-0.127	-0.127	0.000	0.000	0.000
46	A	79	GLU	-1	-0.902	-0.947	25.293	-0.113	-0.113	0.000	0.000	0.000
47	A	80	THR	0	-0.010	-0.007	22.180	0.007	0.007	0.000	0.000	0.000
48	A	81	PHE	0	0.003	-0.001	20.339	0.005	0.005	0.000	0.000	0.000
49	A	82	LYS	1	0.948	0.982	25.617	0.131	0.131	0.000	0.000	0.000
50	A	83	GLN	0	-0.074	-0.026	28.036	0.004	0.004	0.000	0.000	0.000
51	A	84	ASN	0	-0.120	-0.068	25.644	0.006	0.006	0.000	0.000	0.000
52	A	85	GLY	0	-0.007	0.009	28.387	0.003	0.003	0.000	0.000	0.000
53	A	86	MET	0	-0.030	-0.016	26.170	-0.002	-0.002	0.000	0.000	0.000
54	A	87	THR	0	-0.019	-0.031	28.600	-0.002	-0.002	0.000	0.000	0.000
55	A	88	ASN	0	-0.011	0.002	29.198	-0.004	-0.004	0.000	0.000	0.000
56	A	89	ALA	0	0.066	0.032	25.960	-0.006	-0.006	0.000	0.000	0.000
57	A	90	ALA	0	0.019	-0.006	25.575	-0.008	-0.008	0.000	0.000	0.000
58	A	91	ASP	-1	-0.891	-0.941	26.536	-0.098	-0.098	0.000	0.000	0.000
59	A	92	ILE	0	-0.005	-0.019	21.800	-0.007	-0.007	0.000	0.000	0.000
60	A	93	HIS	0	-0.125	-0.073	21.562	-0.014	-0.014	0.000	0.000	0.000
61	A	94	ALA	0	-0.012	0.011	22.029	0.001	0.001	0.000	0.000	0.000
62	A	95	VAL	0	-0.074	-0.019	20.703	0.006	0.006	0.000	0.000	0.000
63	A	96	ARG	1	0.942	0.966	19.716	0.118	0.118	0.000	0.000	0.000
64	A	97	PRO	0	0.075	0.031	14.658	-0.009	-0.009	0.000	0.000	0.000
65	A	98	GLU	-1	-0.814	-0.911	15.684	-0.231	-0.231	0.000	0.000	0.000
66	A	99	LYS	1	0.831	0.915	16.740	0.141	0.141	0.000	0.000	0.000
67	A	100	LEU	0	0.037	0.019	16.354	-0.002	-0.002	0.000	0.000	0.000
68	A	101	HIS	0	-0.025	-0.008	11.251	0.047	0.047	0.000	0.000	0.000
69	A	102	GLN	0	-0.069	-0.047	15.180	0.010	0.010	0.000	0.000	0.000
70	A	103	ILE	0	-0.038	-0.003	18.206	0.012	0.012	0.000	0.000	0.000
71	A	104	PHE	0	-0.013	-0.006	15.851	0.013	0.013	0.000	0.000	0.000
72	A	105	GLY	0	0.022	0.018	13.751	-0.015	-0.015	0.000	0.000	0.000
73	A	106	ASN	0	-0.062	-0.043	11.285	-0.057	-0.057	0.000	0.000	0.000
74	A	107	ASP	-1	-0.790	-0.896	6.065	-2.399	-2.399	0.000	0.000	0.000
75	A	108	ALA	0	-0.009	-0.003	7.777	0.169	0.169	0.000	0.000	0.000
76	A	109	VAL	0	-0.016	0.012	9.643	0.067	0.067	0.000	0.000	0.000
77	A	110	LEU	0	-0.005	0.004	13.142	0.027	0.027	0.000	0.000	0.000
78	A	111	TYR	0	0.003	0.003	14.777	0.016	0.016	0.000	0.000	0.000
79	A	112	ILE	0	0.032	0.004	18.008	0.016	0.016	0.000	0.000	0.000
80	A	113	THR	0	-0.032	-0.019	20.645	0.002	0.002	0.000	0.000	0.000
81	A	114	VAL	0	0.021	0.018	24.085	0.005	0.005	0.000	0.000	0.000
82	A	115	THR	0	-0.013	-0.016	26.592	0.001	0.001	0.000	0.000	0.000
83	A	116	GLU	-1	-0.952	-0.980	29.168	-0.028	-0.028	0.000	0.000	0.000
84	A	117	TYR	0	0.034	0.011	31.040	-0.003	-0.003	0.000	0.000	0.000
85	A	118	GLY	0	0.034	0.032	33.529	0.001	0.001	0.000	0.000	0.000
86	A	119	THR	0	-0.024	-0.010	36.957	0.001	0.001	0.000	0.000	0.000
87	A	120	NME	0	-0.047	-0.010	39.651	0.001	0.001	0.000	0.000	0.000
88	A	126	ACE	0	0.049	0.004	43.934	0.000	0.000	0.000	0.000	0.000
89	A	127	VAL	0	-0.063	-0.049	38.139	0.001	0.001	0.000	0.000	0.000
90	A	128	THR	0	0.013	0.036	35.981	-0.001	-0.001	0.000	0.000	0.000
91	A	129	THR	0	0.004	-0.012	32.963	0.003	0.003	0.000	0.000	0.000
92	A	130	VAL	0	0.020	0.013	28.369	-0.003	-0.003	0.000	0.000	0.000
93	A	131	SER	0	-0.002	0.017	28.004	0.004	0.004	0.000	0.000	0.000
94	A	132	ALA	0	0.028	0.021	24.025	-0.005	-0.005	0.000	0.000	0.000
95	A	133	LYS	1	0.960	0.979	21.859	0.072	0.072	0.000	0.000	0.000
96	A	134	ALA	0	-0.008	-0.015	17.479	-0.014	-0.014	0.000	0.000	0.000
97	A	135	ARG	1	0.976	1.000	15.317	0.169	0.169	0.000	0.000	0.000
98	A	136	LEU	0	-0.006	0.007	8.420	-0.032	-0.032	0.000	0.000	0.000
99	A	137	VAL	0	-0.017	-0.011	11.446	0.061	0.061	0.000	0.000	0.000
100	A	138	ASP	-1	-0.821	-0.918	7.199	-0.722	-0.722	0.000	0.000	0.000
101	A	139	SER	0	-0.012	-0.022	9.217	0.149	0.149	0.000	0.000	0.000
102	A	140	ARG	1	0.859	0.926	7.474	1.066	1.066	0.000	0.000	0.000
103	A	141	ASN	0	-0.020	-0.020	9.289	0.045	0.045	0.000	0.000	0.000
104	A	142	GLY	0	0.047	0.034	12.479	0.050	0.050	0.000	0.000	0.000
105	A	143	LYS	1	0.910	0.966	9.671	-0.164	-0.164	0.000	0.000	0.000
106	A	144	GLU	-1	-0.917	-0.967	10.950	-0.130	-0.130	0.000	0.000	0.000
107	A	145	LEU	0	-0.080	-0.043	6.291	0.062	0.062	0.000	0.000	0.000
108	A	146	TRP	0	0.027	0.002	9.487	0.071	0.071	0.000	0.000	0.000
109	A	147	SER	0	0.007	0.018	12.105	-0.048	-0.048	0.000	0.000	0.000
110	A	148	GLY	0	0.027	0.021	15.858	0.025	0.025	0.000	0.000	0.000
111	A	149	SER	0	-0.076	-0.041	18.610	-0.014	-0.014	0.000	0.000	0.000
112	A	150	ALA	0	0.022	0.017	22.101	0.009	0.009	0.000	0.000	0.000
113	A	151	SER	0	-0.025	-0.024	24.700	-0.004	-0.004	0.000	0.000	0.000
114	A	152	ILE	0	0.008	0.003	26.298	0.006	0.006	0.000	0.000	0.000
115	A	153	ARG	1	0.937	0.961	30.277	0.021	0.021	0.000	0.000	0.000
116	A	154	GLU	-1	-0.819	-0.912	34.018	-0.030	-0.030	0.000	0.000	0.000
117	A	155	GLY	0	-0.022	-0.012	36.299	-0.001	-0.001	0.000	0.000	0.000
118	A	156	SER	0	0.016	-0.002	40.083	-0.001	-0.001	0.000	0.000	0.000
119	A	157	ASN	0	-0.068	-0.029	41.479	0.000	0.000	0.000	0.000	0.000
120	A	158	ASN	0	-0.027	-0.019	40.336	0.000	0.000	0.000	0.000	0.000
121	A	159	SER	0	0.006	0.028	36.970	-0.001	-0.001	0.000	0.000	0.000
122	A	160	ASN	0	0.010	-0.003	35.634	-0.002	-0.002	0.000	0.000	0.000
123	A	161	SER	0	0.105	0.044	30.820	0.000	0.000	0.000	0.000	0.000
124	A	162	GLY	0	0.006	0.017	31.048	-0.001	-0.001	0.000	0.000	0.000
125	A	163	LEU	0	-0.021	-0.023	31.810	0.002	0.002	0.000	0.000	0.000
126	A	164	LEU	0	0.044	0.019	30.485	0.002	0.002	0.000	0.000	0.000
127	A	165	GLY	0	0.016	0.012	27.928	0.000	0.000	0.000	0.000	0.000
128	A	166	MET	0	-0.058	-0.023	27.524	0.003	0.003	0.000	0.000	0.000
129	A	167	LEU	0	0.026	0.009	28.868	0.004	0.004	0.000	0.000	0.000
130	A	168	VAL	0	0.010	-0.006	25.222	0.004	0.004	0.000	0.000	0.000
131	A	169	SER	0	0.003	0.009	23.996	0.005	0.005	0.000	0.000	0.000
132	A	170	ALA	0	0.024	0.019	24.454	0.008	0.008	0.000	0.000	0.000
133	A	171	VAL	0	-0.012	-0.017	24.892	0.008	0.008	0.000	0.000	0.000
134	A	172	VAL	0	0.013	-0.002	19.583	0.007	0.007	0.000	0.000	0.000
135	A	173	ASN	0	-0.038	-0.014	21.230	0.014	0.014	0.000	0.000	0.000
136	A	174	GLN	0	-0.040	-0.030	22.808	0.011	0.011	0.000	0.000	0.000
137	A	175	ILE	0	-0.014	-0.004	19.617	0.008	0.008	0.000	0.000	0.000
138	A	176	ALA	0	-0.018	0.007	18.436	0.014	0.014	0.000	0.000	0.000
139	A	177	ASN	0	-0.014	-0.007	19.204	0.025	0.025	0.000	0.000	0.000
140	A	178	SER	0	-0.059	-0.012	21.176	0.004	0.004	0.000	0.000	0.000
141	A	179	LEU	0	-0.028	-0.017	21.602	0.011	0.011	0.000	0.000	0.000
142	A	180	THR	0	-0.071	-0.059	17.352	0.006	0.006	0.000	0.000	0.000
143	A	181	NME	0	0.042	0.048	15.529	-0.011	-0.011	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:ACE )