FMO DATABASE

FMODB ID: 72RYK

Calculation Name: 3B7X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B7X

Chain ID: A

ChEMBL ID:

UniProt ID: O75344

Base Structure: X-ray

Registration Date: 2023-09-20

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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-981029.681417
FMO2-HF: Nuclear repulsion	933885.238507
FMO2-HF: Total energy	-47144.44291
FMO2-MP2: Total energy	-47280.115249

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:19:GLN)

Summations of interaction energy for fragment #1(A:19:GLN)

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.
-14.635	-12.888	12.271	-6.971	-7.047	-0.045

Interaction energy analysis for fragmet #1(A:19:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.078 / q_NPA : -0.046

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	21	LEU	0	0.004	-0.015	3.300	-2.626	-0.794	0.121	-0.982	-0.970	0.000
4	A	22	TYR	0	-0.019	-0.031	5.866	0.293	0.293	0.000	0.000	0.000	0.000
5	A	23	GLU	-1	-0.809	-0.861	1.999	-7.299	-8.395	9.018	-3.885	-4.037	-0.044
6	A	24	ARG	1	0.853	0.936	2.323	-4.579	-3.616	3.133	-2.100	-1.997	-0.001
7	A	25	LEU	0	0.025	0.004	5.100	0.078	0.126	-0.001	-0.004	-0.043	0.000
8	A	26	SER	0	-0.028	-0.022	7.153	0.111	0.111	0.000	0.000	0.000	0.000
9	A	27	GLN	0	-0.048	-0.033	7.034	0.282	0.282	0.000	0.000	0.000	0.000
10	A	28	ARG	1	0.897	0.942	9.717	-0.251	-0.251	0.000	0.000	0.000	0.000
11	A	29	MET	0	0.016	0.046	12.418	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	30	LEU	0	0.000	-0.004	14.540	0.039	0.039	0.000	0.000	0.000	0.000
13	A	31	ASP	-1	-0.841	-0.930	16.238	0.207	0.207	0.000	0.000	0.000	0.000
14	A	32	ILE	0	-0.022	-0.011	17.690	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	33	SER	0	-0.013	-0.017	18.264	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	34	GLY	0	-0.024	-0.001	19.346	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	35	ASP	-1	-0.792	-0.856	17.543	0.213	0.213	0.000	0.000	0.000	0.000
18	A	36	ARG	1	0.848	0.922	10.667	-0.309	-0.309	0.000	0.000	0.000	0.000
19	A	37	GLY	0	-0.017	-0.011	13.420	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	38	VAL	0	0.020	0.006	15.465	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	39	LEU	0	-0.067	-0.020	11.656	0.015	0.015	0.000	0.000	0.000	0.000
22	A	40	LYS	1	0.808	0.886	15.581	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	41	ASP	-1	-0.871	-0.920	15.855	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	42	VAL	0	0.022	0.017	17.926	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	43	ILE	0	-0.033	-0.021	19.966	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	44	ARG	1	0.743	0.834	22.049	0.024	0.024	0.000	0.000	0.000	0.000
27	A	45	GLU	-1	-0.879	-0.942	25.856	0.018	0.018	0.000	0.000	0.000	0.000
28	A	46	GLY	0	-0.007	0.011	27.854	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	47	ALA	0	-0.042	-0.037	30.766	0.000	0.000	0.000	0.000	0.000	0.000
30	A	48	GLY	0	-0.017	-0.005	33.915	0.000	0.000	0.000	0.000	0.000	0.000
31	A	49	ASP	-1	-0.922	-0.968	34.176	0.024	0.024	0.000	0.000	0.000	0.000
32	A	50	LEU	0	-0.046	-0.026	29.173	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	51	VAL	0	-0.018	0.000	30.485	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	52	ALA	0	-0.013	-0.008	32.307	0.004	0.004	0.000	0.000	0.000	0.000
35	A	53	PRO	0	-0.008	-0.034	32.633	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	54	ASP	-1	-0.835	-0.888	33.496	0.048	0.048	0.000	0.000	0.000	0.000
37	A	55	ALA	0	-0.049	-0.014	34.567	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	56	SER	0	0.042	0.014	34.874	0.001	0.001	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.019	-0.019	30.357	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	58	LEU	0	0.001	-0.003	33.764	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	59	VAL	0	0.013	-0.014	28.484	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	60	LYS	1	0.845	0.934	28.417	0.032	0.032	0.000	0.000	0.000	0.000
43	A	61	TYR	0	-0.042	-0.046	23.773	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	62	SER	0	0.004	0.006	22.037	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	63	GLY	0	0.024	0.025	19.495	0.000	0.000	0.000	0.000	0.000	0.000
46	A	64	TYR	0	0.020	-0.005	16.049	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	65	LEU	0	0.035	0.014	14.247	0.017	0.017	0.000	0.000	0.000	0.000
48	A	66	GLU	-1	-0.751	-0.879	7.514	-0.516	-0.516	0.000	0.000	0.000	0.000
49	A	67	HIS	0	-0.030	-0.011	12.117	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	68	MET	0	-0.054	-0.015	13.090	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	69	ASP	-1	-0.816	-0.899	16.012	-0.180	-0.180	0.000	0.000	0.000	0.000
52	A	70	ARG	1	0.800	0.887	17.962	0.136	0.136	0.000	0.000	0.000	0.000
53	A	71	PRO	0	0.006	0.007	19.928	0.006	0.006	0.000	0.000	0.000	0.000
54	A	72	PHE	0	-0.048	-0.032	18.336	0.006	0.006	0.000	0.000	0.000	0.000
55	A	73	ASP	-1	-0.835	-0.900	21.650	0.014	0.014	0.000	0.000	0.000	0.000
56	A	74	SER	0	0.000	-0.003	23.503	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	75	ASN	0	-0.040	-0.002	26.170	0.003	0.003	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.053	-0.028	34.374	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	84	MET	0	-0.011	-0.015	27.777	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.807	0.912	33.740	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	86	LEU	0	0.016	0.013	29.393	0.002	0.002	0.000	0.000	0.000	0.000
62	A	87	GLY	0	0.067	0.055	31.318	0.000	0.000	0.000	0.000	0.000	0.000
63	A	88	GLU	-1	-1.067	-1.032	33.170	0.031	0.031	0.000	0.000	0.000	0.000
64	A	89	ASP	-1	-0.879	-0.943	32.151	0.034	0.034	0.000	0.000	0.000	0.000
65	A	90	ILE	0	-0.032	-0.020	29.209	0.005	0.005	0.000	0.000	0.000	0.000
66	A	91	THR	0	-0.007	0.002	26.745	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	92	LEU	0	-0.044	-0.011	20.146	0.007	0.007	0.000	0.000	0.000	0.000
68	A	93	TRP	0	0.066	0.025	21.971	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	94	GLY	0	0.032	0.001	19.896	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	95	MET	0	-0.024	-0.007	20.827	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	96	GLU	-1	-0.851	-0.931	23.176	0.053	0.053	0.000	0.000	0.000	0.000
72	A	97	LEU	0	-0.028	-0.021	21.987	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	98	GLY	0	0.027	0.004	22.585	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	99	LEU	0	0.022	0.012	23.136	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	100	LEU	0	0.017	0.018	26.665	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	101	SER	0	-0.082	-0.041	24.113	0.000	0.000	0.000	0.000	0.000	0.000
77	A	102	MET	0	-0.102	-0.043	25.152	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	103	ARG	1	0.936	0.973	27.765	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	104	ARG	1	0.883	0.940	30.329	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	105	GLY	0	0.029	0.006	31.713	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	106	GLU	-1	-0.754	-0.850	25.144	0.014	0.014	0.000	0.000	0.000	0.000
82	A	107	LEU	0	-0.026	-0.013	23.337	0.000	0.000	0.000	0.000	0.000	0.000
83	A	108	ALA	0	0.010	0.014	21.252	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	109	ARG	1	0.863	0.928	15.755	0.080	0.080	0.000	0.000	0.000	0.000
85	A	110	PHE	0	-0.001	-0.009	16.837	0.018	0.018	0.000	0.000	0.000	0.000
86	A	111	LEU	0	-0.036	-0.012	9.937	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	112	PHE	0	0.019	0.016	14.018	0.026	0.026	0.000	0.000	0.000	0.000
88	A	113	LYS	1	0.891	0.943	9.278	-0.168	-0.168	0.000	0.000	0.000	0.000
89	A	114	PRO	0	0.036	0.020	12.381	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	115	ASN	0	-0.010	-0.012	15.583	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	116	TYR	0	-0.042	-0.035	17.084	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	117	ALA	0	-0.005	-0.009	16.945	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	118	TYR	0	0.068	0.022	18.203	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	119	GLY	0	-0.013	0.010	18.382	0.003	0.003	0.000	0.000	0.000	0.000
95	A	120	THR	0	0.010	-0.017	17.836	0.008	0.008	0.000	0.000	0.000	0.000
96	A	121	LEU	0	-0.020	-0.002	19.294	0.012	0.012	0.000	0.000	0.000	0.000
97	A	122	GLY	0	0.027	0.029	19.672	0.002	0.002	0.000	0.000	0.000	0.000
98	A	123	CYS	0	-0.072	-0.054	20.261	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	124	PRO	0	0.001	0.049	22.560	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	125	PRO	0	-0.003	-0.037	22.725	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	126	LEU	0	-0.004	-0.005	20.868	0.008	0.008	0.000	0.000	0.000	0.000
102	A	127	ILE	0	-0.001	-0.001	17.384	0.001	0.001	0.000	0.000	0.000	0.000
103	A	128	PRO	0	0.039	0.020	15.352	0.002	0.002	0.000	0.000	0.000	0.000
104	A	129	PRO	0	0.015	0.015	16.785	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	130	ASN	0	-0.048	-0.037	13.287	0.008	0.008	0.000	0.000	0.000	0.000
106	A	131	THR	0	0.011	0.003	12.244	0.040	0.040	0.000	0.000	0.000	0.000
107	A	132	THR	0	-0.034	-0.017	9.831	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	133	VAL	0	-0.010	-0.001	11.930	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	134	LEU	0	-0.014	-0.004	12.502	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	135	PHE	0	0.020	-0.002	15.137	0.002	0.002	0.000	0.000	0.000	0.000
111	A	136	GLU	-1	-0.905	-0.945	18.804	-0.084	-0.084	0.000	0.000	0.000	0.000
112	A	137	ILE	0	0.007	-0.011	20.678	0.004	0.004	0.000	0.000	0.000	0.000
113	A	138	GLU	-1	-0.769	-0.865	24.057	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	139	LEU	0	0.009	0.011	27.064	0.001	0.001	0.000	0.000	0.000	0.000
115	A	140	LEU	0	-0.049	-0.025	29.819	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	141	ASP	-1	-0.800	-0.911	33.002	0.005	0.005	0.000	0.000	0.000	0.000
117	A	142	PHE	0	-0.021	-0.010	34.009	0.002	0.002	0.000	0.000	0.000	0.000
118	A	143	LEU	0	0.002	0.019	36.265	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:GLN)