FMO DATABASE

FMODB ID: 49V8N

Calculation Name: 3A7P-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A7P

Chain ID: B

ChEMBL ID:

UniProt ID: Q03818

Base Structure: X-ray

Registration Date: 2023-09-19

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	76
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-337223.152226
FMO2-HF: Nuclear repulsion	307404.583524
FMO2-HF: Total energy	-29818.568702
FMO2-MP2: Total energy	-29908.041613

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:58:VAL)

Summations of interaction energy for fragment #1(B:58:VAL)

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.
-1.197	1.627	-0.014	-1.551	-1.26	0

Interaction energy analysis for fragmet #1(B:58:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.027

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

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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	B	60	HIS	0	-0.029	-0.011	3.710	-1.836	0.894	-0.013	-1.535	-1.183
4	B	61	ASP	-1	-0.847	-0.929	7.017	0.461	0.461	0.000	0.000	0.000
5	B	62	ASP	-1	-0.837	-0.902	4.663	2.106	2.200	-0.001	-0.016	-0.077
6	B	63	ALA	0	0.000	-0.004	6.582	-0.332	-0.332	0.000	0.000	0.000
7	B	64	LEU	0	0.018	0.013	8.200	-0.228	-0.228	0.000	0.000	0.000
8	B	65	LEU	0	0.052	0.028	9.908	-0.134	-0.134	0.000	0.000	0.000
9	B	66	ASN	0	-0.014	-0.009	9.135	-0.140	-0.140	0.000	0.000	0.000
10	B	67	THR	0	-0.026	-0.030	11.120	-0.130	-0.130	0.000	0.000	0.000
11	B	68	LEU	0	0.004	0.005	13.757	-0.079	-0.079	0.000	0.000	0.000
12	B	69	ALA	0	-0.009	0.006	14.077	-0.061	-0.061	0.000	0.000	0.000
13	B	70	ILE	0	0.005	-0.002	13.718	-0.063	-0.063	0.000	0.000	0.000
14	B	71	LEU	0	0.040	0.017	17.077	-0.047	-0.047	0.000	0.000	0.000
15	B	72	GLN	0	-0.019	-0.001	18.858	-0.054	-0.054	0.000	0.000	0.000
16	B	73	LYS	1	0.929	0.959	19.883	-0.262	-0.262	0.000	0.000	0.000
17	B	74	GLU	-1	-0.869	-0.931	21.091	0.170	0.170	0.000	0.000	0.000
18	B	75	LEU	0	0.012	0.011	23.247	-0.019	-0.019	0.000	0.000	0.000
19	B	76	LYS	1	0.988	1.000	22.957	-0.187	-0.187	0.000	0.000	0.000
20	B	77	SER	0	-0.023	-0.015	25.536	-0.012	-0.012	0.000	0.000	0.000
21	B	78	LYS	1	0.871	0.914	25.157	-0.158	-0.158	0.000	0.000	0.000
22	B	79	GLU	-1	-0.908	-0.945	29.290	0.103	0.103	0.000	0.000	0.000
23	B	80	GLN	0	-0.058	-0.034	30.502	-0.012	-0.012	0.000	0.000	0.000
24	B	81	GLU	-1	-0.869	-0.934	31.712	0.081	0.081	0.000	0.000	0.000
25	B	82	ILE	0	0.016	0.002	33.027	-0.008	-0.008	0.000	0.000	0.000
26	B	83	ARG	1	0.920	0.968	31.979	-0.097	-0.097	0.000	0.000	0.000
27	B	84	ARG	1	0.933	0.963	33.538	-0.093	-0.093	0.000	0.000	0.000
28	B	85	LEU	0	0.023	0.021	36.201	-0.005	-0.005	0.000	0.000	0.000
29	B	86	LYS	1	0.942	0.965	38.698	-0.067	-0.067	0.000	0.000	0.000
30	B	87	GLU	-1	-0.876	-0.929	41.083	0.049	0.049	0.000	0.000	0.000
31	B	88	VAL	0	-0.023	-0.023	41.134	-0.004	-0.004	0.000	0.000	0.000
32	B	89	ILE	0	-0.022	-0.012	42.765	-0.003	-0.003	0.000	0.000	0.000
33	B	90	ALA	0	0.023	0.032	45.521	-0.003	-0.003	0.000	0.000	0.000
34	B	91	LEU	0	0.006	0.000	45.377	-0.003	-0.003	0.000	0.000	0.000
35	B	92	LYS	1	0.944	0.964	45.615	-0.050	-0.050	0.000	0.000	0.000
36	B	93	ASN	0	-0.011	-0.003	48.978	-0.003	-0.003	0.000	0.000	0.000
37	B	94	LYS	1	1.028	1.032	51.523	-0.039	-0.039	0.000	0.000	0.000
38	B	95	ASN	0	-0.069	-0.042	52.223	-0.002	-0.002	0.000	0.000	0.000
39	B	96	THR	0	-0.040	-0.038	52.770	-0.001	-0.001	0.000	0.000	0.000
40	B	97	GLU	-1	-0.889	-0.927	55.275	0.031	0.031	0.000	0.000	0.000
41	B	98	ARG	1	0.948	0.971	56.330	-0.033	-0.033	0.000	0.000	0.000
42	B	99	LEU	0	-0.005	-0.010	55.518	-0.001	-0.001	0.000	0.000	0.000
43	B	100	ASN	0	-0.027	-0.012	58.551	-0.001	-0.001	0.000	0.000	0.000
44	B	101	ALA	0	0.035	0.021	61.162	-0.001	-0.001	0.000	0.000	0.000
45	B	102	ALA	0	-0.009	-0.004	62.283	-0.001	-0.001	0.000	0.000	0.000
46	B	103	LEU	0	0.025	0.013	62.236	-0.001	-0.001	0.000	0.000	0.000
47	B	104	ILE	0	0.014	0.018	64.715	-0.001	-0.001	0.000	0.000	0.000
48	B	105	SER	0	0.027	0.014	67.003	-0.001	-0.001	0.000	0.000	0.000
49	B	106	GLY	0	0.005	-0.002	67.620	-0.001	-0.001	0.000	0.000	0.000
50	B	107	THR	0	-0.068	-0.046	67.732	-0.001	-0.001	0.000	0.000	0.000
51	B	108	ILE	0	-0.021	-0.018	70.298	-0.001	-0.001	0.000	0.000	0.000
52	B	109	GLU	-1	-0.921	-0.953	72.299	0.019	0.019	0.000	0.000	0.000
53	B	110	ASN	0	0.006	-0.007	70.711	-0.001	-0.001	0.000	0.000	0.000
54	B	111	ASN	0	-0.041	-0.010	74.413	-0.001	-0.001	0.000	0.000	0.000
55	B	112	VAL	0	0.049	0.016	76.521	-0.001	-0.001	0.000	0.000	0.000
56	B	113	LEU	0	0.000	-0.006	75.958	-0.001	-0.001	0.000	0.000	0.000
57	B	114	GLN	0	-0.023	-0.018	76.771	0.000	0.000	0.000	0.000	0.000
58	B	115	GLN	0	0.001	0.004	80.239	-0.001	-0.001	0.000	0.000	0.000
59	B	116	LYS	1	1.012	1.006	80.319	-0.016	-0.016	0.000	0.000	0.000
60	B	117	LEU	0	-0.006	0.014	80.660	0.000	0.000	0.000	0.000	0.000
61	B	118	SER	0	-0.061	-0.027	84.502	-0.001	-0.001	0.000	0.000	0.000
62	B	119	ASP	-1	-0.826	-0.914	86.410	0.013	0.013	0.000	0.000	0.000
63	B	120	LEU	0	0.043	0.022	86.991	0.000	0.000	0.000	0.000	0.000
64	B	121	LYS	1	0.925	0.967	88.117	-0.013	-0.013	0.000	0.000	0.000
65	B	122	LYS	1	0.831	0.910	88.042	-0.013	-0.013	0.000	0.000	0.000
66	B	123	GLU	-1	-0.861	-0.918	92.175	0.012	0.012	0.000	0.000	0.000
67	B	124	HIS	0	-0.005	-0.002	92.510	0.000	0.000	0.000	0.000	0.000
68	B	125	SER	0	-0.076	-0.049	94.363	0.000	0.000	0.000	0.000	0.000
69	B	126	GLN	0	0.005	-0.009	96.209	0.000	0.000	0.000	0.000	0.000
70	B	127	LEU	0	-0.004	0.005	97.079	0.000	0.000	0.000	0.000	0.000
71	B	128	VAL	0	0.033	0.013	97.300	0.000	0.000	0.000	0.000	0.000
72	B	129	ALA	0	0.019	0.004	100.037	0.000	0.000	0.000	0.000	0.000
73	B	130	ARG	1	0.912	0.951	102.371	-0.010	-0.010	0.000	0.000	0.000
74	B	131	TRP	0	-0.010	-0.002	101.135	0.000	0.000	0.000	0.000	0.000
75	B	132	LEU	0	-0.046	-0.015	104.470	0.000	0.000	0.000	0.000	0.000
76	B	133	LYS	1	0.868	0.956	105.832	-0.009	-0.009	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:58:VAL)