FMO DATABASE

FMODB ID: 43VYN

Calculation Name: 4EXW-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EXW

Chain ID: B

ChEMBL ID:

UniProt ID: Q1J1N6

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:

Apendix: None

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	117
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-932607.555986
FMO2-HF: Nuclear repulsion	886375.593718
FMO2-HF: Total energy	-46231.962268
FMO2-MP2: Total energy	-46369.752614

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:-2:PRO)

Summations of interaction energy for fragment #1(B:-2: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.
-1.205	1.712	-0.04	-1.67	-1.207	0.005

Interaction energy analysis for fragmet #1(B:-2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.010

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	B	0	THR	0	-0.040	-0.013	3.817	-2.755	0.162	-0.040	-1.670	-1.207	0.005
4	B	1	MET	0	0.006	0.019	7.068	0.287	0.287	0.000	0.000	0.000	0.000
5	B	2	LEU	0	-0.028	-0.012	9.548	-0.152	-0.152	0.000	0.000	0.000	0.000
6	B	3	HIS	1	0.866	0.902	10.338	-0.553	-0.553	0.000	0.000	0.000	0.000
7	B	4	ILE	0	-0.010	0.013	15.108	-0.052	-0.052	0.000	0.000	0.000	0.000
8	B	5	GLU	-1	-0.927	-0.953	18.857	0.186	0.186	0.000	0.000	0.000	0.000
9	B	6	PHE	0	-0.013	-0.025	21.253	-0.021	-0.021	0.000	0.000	0.000	0.000
10	B	7	ILE	0	-0.015	-0.002	24.318	-0.003	-0.003	0.000	0.000	0.000	0.000
11	B	8	THR	0	-0.026	-0.017	26.161	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	9	ASP	-1	-0.859	-0.943	28.680	0.121	0.121	0.000	0.000	0.000	0.000
13	B	10	LEU	0	-0.042	-0.023	30.716	-0.009	-0.009	0.000	0.000	0.000	0.000
14	B	11	GLY	0	-0.038	-0.012	31.430	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	12	ALA	0	-0.022	0.001	26.889	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	13	LYS	1	0.993	0.980	24.553	-0.112	-0.112	0.000	0.000	0.000	0.000
17	B	14	VAL	0	0.014	0.016	20.917	0.008	0.008	0.000	0.000	0.000	0.000
18	B	15	THR	0	0.007	0.003	16.401	-0.014	-0.014	0.000	0.000	0.000	0.000
19	B	16	VAL	0	-0.029	-0.014	17.172	0.021	0.021	0.000	0.000	0.000	0.000
20	B	17	ASP	-1	-0.838	-0.901	11.723	0.720	0.720	0.000	0.000	0.000	0.000
21	B	18	VAL	0	-0.061	-0.042	13.175	-0.045	-0.045	0.000	0.000	0.000	0.000
22	B	19	GLU	-1	-0.909	-0.949	8.649	1.579	1.579	0.000	0.000	0.000	0.000
23	B	20	SER	0	0.030	-0.017	10.759	0.061	0.061	0.000	0.000	0.000	0.000
24	B	21	ALA	0	0.018	-0.003	13.226	-0.028	-0.028	0.000	0.000	0.000	0.000
25	B	22	ASP	-1	-0.883	-0.913	16.018	0.240	0.240	0.000	0.000	0.000	0.000
26	B	23	LYS	1	0.844	0.905	15.667	-0.278	-0.278	0.000	0.000	0.000	0.000
27	B	24	LEU	0	0.033	0.024	18.140	0.006	0.006	0.000	0.000	0.000	0.000
28	B	25	LEU	0	0.015	-0.013	19.520	-0.011	-0.011	0.000	0.000	0.000	0.000
29	B	26	ASP	-1	-0.842	-0.909	21.001	0.195	0.195	0.000	0.000	0.000	0.000
30	B	27	VAL	0	-0.002	0.003	17.955	-0.011	-0.011	0.000	0.000	0.000	0.000
31	B	28	GLN	0	-0.003	-0.014	21.381	-0.013	-0.013	0.000	0.000	0.000	0.000
32	B	29	ARG	1	0.877	0.933	24.208	-0.142	-0.142	0.000	0.000	0.000	0.000
33	B	30	GLN	0	-0.039	-0.023	23.156	-0.034	-0.034	0.000	0.000	0.000	0.000
34	B	31	TYR	0	0.031	0.012	20.696	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	32	GLY	0	0.073	0.057	25.937	-0.012	-0.012	0.000	0.000	0.000	0.000
36	B	33	ARG	1	0.902	0.944	27.368	-0.165	-0.165	0.000	0.000	0.000	0.000
37	B	34	LEU	0	-0.019	-0.005	26.866	-0.011	-0.011	0.000	0.000	0.000	0.000
38	B	35	GLY	0	-0.056	-0.018	30.622	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	36	TRP	0	-0.015	0.004	23.018	0.000	0.000	0.000	0.000	0.000	0.000
40	B	37	THR	0	-0.010	-0.011	28.685	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	38	SER	0	-0.037	-0.024	23.878	0.008	0.008	0.000	0.000	0.000	0.000
42	B	39	GLY	0	0.015	0.019	26.426	-0.006	-0.006	0.000	0.000	0.000	0.000
43	B	40	GLU	-1	-0.930	-0.964	27.863	0.088	0.088	0.000	0.000	0.000	0.000
44	B	41	VAL	0	-0.057	-0.028	31.597	0.000	0.000	0.000	0.000	0.000	0.000
45	B	42	PRO	0	0.008	0.017	33.127	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	43	VAL	0	0.073	0.025	35.459	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	44	GLY	0	-0.031	-0.011	39.008	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	45	GLY	0	-0.021	-0.014	38.267	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	46	TYR	0	0.022	-0.004	31.256	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	47	GLN	0	-0.074	-0.041	35.905	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	48	PHE	0	0.010	0.008	33.017	0.002	0.002	0.000	0.000	0.000	0.000
52	B	49	PRO	0	0.034	0.011	36.129	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	50	LEU	0	-0.003	-0.005	39.289	0.003	0.003	0.000	0.000	0.000	0.000
54	B	51	GLU	-1	-0.746	-0.883	40.966	0.042	0.042	0.000	0.000	0.000	0.000
55	B	52	ASN	0	-0.018	-0.034	36.090	0.002	0.002	0.000	0.000	0.000	0.000
56	B	53	GLU	-1	-0.760	-0.834	39.008	0.052	0.052	0.000	0.000	0.000	0.000
57	B	54	PRO	0	-0.019	-0.009	41.463	0.002	0.002	0.000	0.000	0.000	0.000
58	B	55	ASP	-1	-0.892	-0.947	38.606	0.062	0.062	0.000	0.000	0.000	0.000
59	B	56	PHE	0	0.025	0.018	33.519	0.004	0.004	0.000	0.000	0.000	0.000
60	B	57	ASP	-1	-0.791	-0.869	31.273	0.112	0.112	0.000	0.000	0.000	0.000
61	B	58	TRP	0	0.012	-0.015	33.142	0.004	0.004	0.000	0.000	0.000	0.000
62	B	59	SER	0	-0.055	-0.040	30.592	0.005	0.005	0.000	0.000	0.000	0.000
63	B	60	LEU	0	0.002	0.001	27.728	0.011	0.011	0.000	0.000	0.000	0.000
64	B	61	ILE	0	-0.029	-0.008	28.897	0.004	0.004	0.000	0.000	0.000	0.000
65	B	62	GLY	0	0.048	0.028	30.800	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	63	ALA	0	-0.092	-0.027	31.729	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	64	ARG	1	0.842	0.904	32.829	-0.101	-0.101	0.000	0.000	0.000	0.000
68	B	65	LYS	1	0.980	0.990	37.675	-0.063	-0.063	0.000	0.000	0.000	0.000
69	B	66	TRP	0	0.015	-0.005	41.061	0.001	0.001	0.000	0.000	0.000	0.000
70	B	67	THR	0	0.013	0.023	43.980	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	75	ILE	0	-0.044	-0.018	39.432	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	76	LEU	0	-0.005	-0.006	39.698	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	77	HIS	0	0.026	0.000	33.339	0.002	0.002	0.000	0.000	0.000	0.000
74	B	78	ARG	1	1.011	1.003	32.433	-0.103	-0.103	0.000	0.000	0.000	0.000
75	B	79	GLY	0	0.057	0.047	37.231	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	80	HIS	0	-0.060	-0.021	40.365	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	81	ALA	0	0.052	0.017	41.725	0.002	0.002	0.000	0.000	0.000	0.000
78	B	82	TYR	0	-0.017	-0.001	40.698	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	83	ARG	1	0.958	0.987	44.633	-0.043	-0.043	0.000	0.000	0.000	0.000
80	B	84	ARG	1	0.777	0.854	46.222	-0.044	-0.044	0.000	0.000	0.000	0.000
81	B	85	ARG	1	0.854	0.910	47.685	-0.043	-0.043	0.000	0.000	0.000	0.000
82	B	86	GLU	-1	-0.814	-0.904	48.636	0.037	0.037	0.000	0.000	0.000	0.000
83	B	87	LEU	0	-0.088	-0.044	49.791	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	88	GLU	-1	-0.882	-0.931	51.593	0.027	0.027	0.000	0.000	0.000	0.000
85	B	100	ALA	0	0.010	0.000	46.646	0.000	0.000	0.000	0.000	0.000	0.000
86	B	101	VAL	0	-0.037	0.009	44.714	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	102	LYS	1	0.935	0.969	44.509	-0.034	-0.034	0.000	0.000	0.000	0.000
88	B	103	TYR	0	-0.001	-0.016	42.241	0.000	0.000	0.000	0.000	0.000	0.000
89	B	104	SER	0	0.045	0.006	43.361	0.001	0.001	0.000	0.000	0.000	0.000
90	B	105	ARG	1	0.857	0.962	43.823	-0.053	-0.053	0.000	0.000	0.000	0.000
91	B	106	GLY	0	0.024	0.007	46.941	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	107	ALA	0	0.032	0.011	47.700	0.002	0.002	0.000	0.000	0.000	0.000
93	B	108	LYS	1	0.893	0.946	42.826	-0.054	-0.054	0.000	0.000	0.000	0.000
94	B	109	ASN	0	0.003	0.012	48.219	0.000	0.000	0.000	0.000	0.000	0.000
95	B	110	THR	0	-0.014	-0.026	43.423	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	111	ASP	-1	-0.886	-0.950	41.726	0.058	0.058	0.000	0.000	0.000	0.000
97	B	112	PRO	0	-0.003	0.025	41.183	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	125	TYR	0	0.017	0.009	47.630	0.000	0.000	0.000	0.000	0.000	0.000
99	B	126	VAL	0	0.012	0.011	42.307	0.000	0.000	0.000	0.000	0.000	0.000
100	B	127	THR	0	-0.099	-0.074	42.638	0.002	0.002	0.000	0.000	0.000	0.000
101	B	128	LEU	0	0.029	0.025	36.918	0.001	0.001	0.000	0.000	0.000	0.000
102	B	129	ALA	0	0.028	0.011	38.119	0.003	0.003	0.000	0.000	0.000	0.000
103	B	130	ILE	0	-0.061	-0.031	39.716	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	131	PHE	0	0.002	0.011	38.435	0.001	0.001	0.000	0.000	0.000	0.000
105	B	132	ARG	1	0.983	0.964	41.041	-0.045	-0.045	0.000	0.000	0.000	0.000
106	B	133	GLY	0	0.046	0.037	41.964	0.001	0.001	0.000	0.000	0.000	0.000
107	B	134	GLY	0	0.030	0.019	39.761	0.003	0.003	0.000	0.000	0.000	0.000
108	B	135	LYS	1	0.913	0.962	37.707	-0.037	-0.037	0.000	0.000	0.000	0.000
109	B	136	ARG	1	0.881	0.927	36.781	-0.053	-0.053	0.000	0.000	0.000	0.000
110	B	137	GLN	0	-0.029	-0.017	32.036	0.002	0.002	0.000	0.000	0.000	0.000
111	B	138	GLU	-1	-0.890	-0.953	28.604	0.078	0.078	0.000	0.000	0.000	0.000
112	B	139	ARG	1	0.942	0.977	27.169	-0.084	-0.084	0.000	0.000	0.000	0.000
113	B	140	TYR	0	-0.044	-0.025	29.550	0.009	0.009	0.000	0.000	0.000	0.000
114	B	141	ALA	0	0.040	0.037	32.440	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	142	VAL	0	-0.030	-0.016	32.404	0.007	0.007	0.000	0.000	0.000	0.000
116	B	143	PRO	0	-0.025	0.005	29.730	-0.005	-0.005	0.000	0.000	0.000	0.000
117	B	144	GLY	0	0.012	0.006	32.036	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-2:PRO)