FMO DATABASE

FMODB ID: 9GVQ2

Calculation Name: 4HQB-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HQB

Chain ID: D

ChEMBL ID:

UniProt ID: Q9RY80

Base Structure: X-ray

Registration Date: 2023-06-19

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	109
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-864122.811308
FMO2-HF: Nuclear repulsion	820840.402226
FMO2-HF: Total energy	-43282.409083
FMO2-MP2: Total energy	-43411.603494

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(D:1:MET)

Summations of interaction energy for fragment #1(D:1:MET)

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.
-9.655	-0.475	2.955	-5.027	-7.106	-0.031

Interaction energy analysis for fragmet #1(D:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : 0.003

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	D	3	GLN	0	-0.037	-0.024	2.448	-5.266	-0.853	1.966	-2.635	-3.744	-0.009
4	D	4	ILE	0	0.013	0.013	4.464	0.351	0.430	0.000	-0.020	-0.058	0.000
5	D	5	GLU	-1	-0.839	-0.902	8.226	-0.636	-0.636	0.000	0.000	0.000	0.000
6	D	6	PHE	0	0.001	-0.005	11.045	0.070	0.070	0.000	0.000	0.000	0.000
7	D	7	ILE	0	-0.030	0.000	14.166	0.027	0.027	0.000	0.000	0.000	0.000
8	D	8	THR	0	0.048	0.009	16.821	0.011	0.011	0.000	0.000	0.000	0.000
9	D	9	ASP	-1	-0.842	-0.919	18.993	-0.247	-0.247	0.000	0.000	0.000	0.000
10	D	10	LEU	0	-0.016	-0.016	21.825	0.023	0.023	0.000	0.000	0.000	0.000
11	D	11	GLY	0	-0.038	-0.009	21.914	0.014	0.014	0.000	0.000	0.000	0.000
12	D	12	ALA	0	-0.025	-0.002	18.424	-0.011	-0.011	0.000	0.000	0.000	0.000
13	D	13	ARG	1	0.880	0.915	13.952	0.479	0.479	0.000	0.000	0.000	0.000
14	D	14	VAL	0	0.011	0.011	12.349	0.011	0.011	0.000	0.000	0.000	0.000
15	D	15	THR	0	0.014	0.009	6.907	0.017	0.017	0.000	0.000	0.000	0.000
16	D	16	VAL	0	-0.028	-0.005	8.294	0.088	0.088	0.000	0.000	0.000	0.000
17	D	17	ASN	0	0.002	-0.012	3.300	-1.201	-0.591	0.049	-0.190	-0.469	-0.001
18	D	18	VAL	0	-0.007	-0.002	3.757	0.547	0.870	0.000	-0.053	-0.270	0.000
19	D	19	GLU	-1	-0.822	-0.907	2.863	-4.088	-1.602	0.822	-1.520	-1.788	-0.015
20	D	20	HIS	0	-0.009	-0.026	3.182	0.258	1.499	0.119	-0.605	-0.755	-0.006
21	D	21	GLU	-1	-0.871	-0.930	4.720	-1.608	-1.580	-0.001	-0.004	-0.022	0.000
22	D	22	SER	0	-0.015	-0.003	6.635	0.194	0.194	0.000	0.000	0.000	0.000
23	D	23	ARG	1	0.883	0.939	8.345	0.124	0.124	0.000	0.000	0.000	0.000
24	D	24	LEU	0	0.026	0.018	8.103	0.013	0.013	0.000	0.000	0.000	0.000
25	D	25	LEU	0	0.008	-0.008	9.742	0.071	0.071	0.000	0.000	0.000	0.000
26	D	26	ASP	-1	-0.883	-0.935	12.449	-0.324	-0.324	0.000	0.000	0.000	0.000
27	D	27	VAL	0	0.017	0.003	8.924	0.069	0.069	0.000	0.000	0.000	0.000
28	D	28	GLN	0	-0.011	-0.023	12.230	-0.018	-0.018	0.000	0.000	0.000	0.000
29	D	29	ARG	1	0.829	0.906	14.604	0.388	0.388	0.000	0.000	0.000	0.000
30	D	30	HIS	0	-0.112	-0.049	14.586	0.091	0.091	0.000	0.000	0.000	0.000
31	D	31	TYR	0	0.023	-0.001	11.898	0.058	0.058	0.000	0.000	0.000	0.000
32	D	32	GLY	0	0.049	0.037	16.651	0.029	0.029	0.000	0.000	0.000	0.000
33	D	33	ARG	1	0.901	0.931	18.513	0.299	0.299	0.000	0.000	0.000	0.000
34	D	34	LEU	0	-0.057	-0.011	18.408	0.031	0.031	0.000	0.000	0.000	0.000
35	D	35	GLY	0	-0.022	0.002	21.585	0.016	0.016	0.000	0.000	0.000	0.000
36	D	36	TRP	0	-0.055	-0.029	14.077	-0.017	-0.017	0.000	0.000	0.000	0.000
37	D	37	THR	0	0.000	0.006	18.378	0.005	0.005	0.000	0.000	0.000	0.000
38	D	38	SER	0	-0.032	-0.028	13.117	-0.039	-0.039	0.000	0.000	0.000	0.000
39	D	39	GLY	0	0.017	0.020	15.692	0.005	0.005	0.000	0.000	0.000	0.000
40	D	40	GLU	-1	-0.918	-0.967	17.272	-0.305	-0.305	0.000	0.000	0.000	0.000
41	D	41	ILE	0	-0.069	-0.031	21.008	-0.011	-0.011	0.000	0.000	0.000	0.000
42	D	42	PRO	0	0.005	0.013	22.557	0.013	0.013	0.000	0.000	0.000	0.000
43	D	43	SER	0	0.066	0.022	24.863	0.012	0.012	0.000	0.000	0.000	0.000
44	D	44	GLY	0	-0.026	-0.006	28.368	0.001	0.001	0.000	0.000	0.000	0.000
45	D	45	GLY	0	-0.029	-0.002	28.162	0.013	0.013	0.000	0.000	0.000	0.000
46	D	46	TYR	0	0.027	-0.016	20.732	-0.001	-0.001	0.000	0.000	0.000	0.000
47	D	47	GLN	0	-0.021	-0.004	25.451	0.027	0.027	0.000	0.000	0.000	0.000
48	D	48	PHE	0	0.000	-0.005	22.447	-0.018	-0.018	0.000	0.000	0.000	0.000
49	D	49	PRO	0	0.038	0.018	26.218	0.015	0.015	0.000	0.000	0.000	0.000
50	D	50	ILE	0	-0.017	-0.009	29.350	-0.002	-0.002	0.000	0.000	0.000	0.000
51	D	51	GLU	-1	-0.793	-0.880	30.597	-0.135	-0.135	0.000	0.000	0.000	0.000
52	D	52	ASN	0	0.012	-0.015	25.437	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	53	GLU	-1	-0.769	-0.827	28.544	-0.147	-0.147	0.000	0.000	0.000	0.000
54	D	54	ALA	0	-0.027	-0.010	30.669	-0.003	-0.003	0.000	0.000	0.000	0.000
55	D	55	ASP	-1	-0.816	-0.901	28.551	-0.155	-0.155	0.000	0.000	0.000	0.000
56	D	56	PHE	0	0.019	0.003	23.051	-0.012	-0.012	0.000	0.000	0.000	0.000
57	D	57	ASP	-1	-0.740	-0.834	21.279	-0.269	-0.269	0.000	0.000	0.000	0.000
58	D	58	TRP	0	0.006	-0.020	22.564	-0.031	-0.031	0.000	0.000	0.000	0.000
59	D	59	SER	0	-0.025	-0.022	20.949	-0.022	-0.022	0.000	0.000	0.000	0.000
60	D	60	LEU	0	-0.013	0.006	17.335	-0.039	-0.039	0.000	0.000	0.000	0.000
61	D	61	ILE	0	-0.047	-0.021	18.411	-0.046	-0.046	0.000	0.000	0.000	0.000
62	D	62	GLY	0	0.032	0.011	20.370	0.015	0.015	0.000	0.000	0.000	0.000
63	D	63	ALA	0	-0.086	-0.036	21.189	0.024	0.024	0.000	0.000	0.000	0.000
64	D	64	ARG	1	0.980	0.986	24.882	0.170	0.170	0.000	0.000	0.000	0.000
65	D	65	LYS	1	0.929	0.970	27.613	0.156	0.156	0.000	0.000	0.000	0.000
66	D	66	TRP	0	-0.030	-0.026	30.886	0.002	0.002	0.000	0.000	0.000	0.000
67	D	67	LYS	1	0.887	0.936	34.303	0.101	0.101	0.000	0.000	0.000	0.000
68	D	68	SER	0	-0.011	-0.004	37.400	0.004	0.004	0.000	0.000	0.000	0.000
69	D	69	PRO	0	0.001	-0.001	40.803	-0.001	-0.001	0.000	0.000	0.000	0.000
70	D	70	GLU	-1	-0.899	-0.953	43.049	-0.070	-0.070	0.000	0.000	0.000	0.000
71	D	71	GLY	0	-0.061	-0.028	42.826	0.002	0.002	0.000	0.000	0.000	0.000
72	D	72	GLU	-1	-0.952	-0.968	39.609	-0.109	-0.109	0.000	0.000	0.000	0.000
73	D	73	GLU	-1	-0.819	-0.890	35.608	-0.115	-0.115	0.000	0.000	0.000	0.000
74	D	74	LEU	0	-0.059	-0.040	34.989	-0.002	-0.002	0.000	0.000	0.000	0.000
75	D	75	VAL	0	0.013	0.015	28.705	-0.004	-0.004	0.000	0.000	0.000	0.000
76	D	76	ILE	0	-0.054	-0.019	29.042	0.002	0.002	0.000	0.000	0.000	0.000
77	D	77	HIS	0	0.059	0.019	22.395	0.010	0.010	0.000	0.000	0.000	0.000
78	D	78	ARG	1	0.901	0.933	20.247	0.335	0.335	0.000	0.000	0.000	0.000
79	D	79	GLY	0	0.018	0.015	26.218	0.010	0.010	0.000	0.000	0.000	0.000
80	D	80	HIS	0	-0.063	-0.022	29.084	0.022	0.022	0.000	0.000	0.000	0.000
81	D	81	ALA	0	0.022	0.003	30.892	-0.008	-0.008	0.000	0.000	0.000	0.000
82	D	82	TYR	0	-0.055	-0.030	28.495	0.009	0.009	0.000	0.000	0.000	0.000
83	D	83	ARG	1	1.042	1.022	33.594	0.112	0.112	0.000	0.000	0.000	0.000
84	D	84	ARG	1	0.840	0.900	35.268	0.127	0.127	0.000	0.000	0.000	0.000
85	D	101	ILE	0	-0.042	-0.019	33.886	0.002	0.002	0.000	0.000	0.000	0.000
86	D	102	LYS	1	0.978	0.992	33.832	0.124	0.124	0.000	0.000	0.000	0.000
87	D	103	TYR	0	0.017	-0.008	31.271	0.008	0.008	0.000	0.000	0.000	0.000
88	D	104	SER	0	-0.024	-0.010	32.226	-0.010	-0.010	0.000	0.000	0.000	0.000
89	D	105	ARG	1	0.925	0.969	30.260	0.178	0.178	0.000	0.000	0.000	0.000
90	D	106	GLY	0	-0.010	-0.004	36.059	0.001	0.001	0.000	0.000	0.000	0.000
91	D	107	ALA	0	0.020	0.020	35.271	0.000	0.000	0.000	0.000	0.000	0.000
92	D	126	VAL	0	-0.005	-0.006	31.139	0.002	0.002	0.000	0.000	0.000	0.000
93	D	127	SER	0	-0.002	-0.038	31.823	0.008	0.008	0.000	0.000	0.000	0.000
94	D	128	LEU	0	-0.013	0.015	25.517	-0.006	-0.006	0.000	0.000	0.000	0.000
95	D	129	ALA	0	0.019	0.009	26.971	-0.019	-0.019	0.000	0.000	0.000	0.000
96	D	130	ILE	0	-0.050	-0.023	28.699	0.020	0.020	0.000	0.000	0.000	0.000
97	D	131	PHE	0	0.003	0.015	27.604	-0.008	-0.008	0.000	0.000	0.000	0.000
98	D	132	ARG	1	0.956	0.953	31.569	0.134	0.134	0.000	0.000	0.000	0.000
99	D	133	GLY	0	0.020	0.019	32.069	-0.007	-0.007	0.000	0.000	0.000	0.000
100	D	134	GLY	0	0.052	0.020	29.809	-0.007	-0.007	0.000	0.000	0.000	0.000
101	D	135	LYS	1	0.893	0.928	28.271	0.145	0.145	0.000	0.000	0.000	0.000
102	D	136	ARG	1	0.760	0.865	27.229	0.140	0.140	0.000	0.000	0.000	0.000
103	D	137	GLN	0	-0.032	-0.003	22.247	-0.024	-0.024	0.000	0.000	0.000	0.000
104	D	138	GLU	-1	-0.783	-0.901	22.573	-0.169	-0.169	0.000	0.000	0.000	0.000
105	D	139	ARG	1	0.895	0.945	16.899	0.356	0.356	0.000	0.000	0.000	0.000
106	D	140	TYR	0	-0.011	-0.014	19.128	-0.032	-0.032	0.000	0.000	0.000	0.000
107	D	141	ALA	0	0.032	0.027	21.724	-0.004	-0.004	0.000	0.000	0.000	0.000
108	D	142	VAL	0	-0.027	-0.013	22.550	-0.018	-0.018	0.000	0.000	0.000	0.000
109	D	143	PRO	0	-0.019	0.011	20.158	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:MET)