FMO DATABASE

FMODB ID: YZNL2

Calculation Name: 4QJF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QJF

Chain ID: B

ChEMBL ID:

UniProt ID: Q5JIY4

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	122
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1030519.472944
FMO2-HF: Nuclear repulsion	979839.546958
FMO2-HF: Total energy	-50679.925986
FMO2-MP2: Total energy	-50828.19995

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:1:MET)

Summations of interaction energy for fragment #1(B: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.
-2.605	0.809	1.785	-1.563	-3.636	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.025

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	GLY	0	0.009	0.008	3.601	-1.791	0.022	0.012	-0.749	-1.076	0.001
4	B	4	ARG	1	0.920	0.956	3.499	0.380	0.738	0.021	-0.174	-0.205	-0.001
5	B	5	LYS	1	0.967	0.977	3.387	-0.021	0.361	0.019	-0.081	-0.320	0.000
6	B	6	LYS	1	0.924	0.956	2.291	-4.076	-3.320	1.728	-0.558	-1.926	-0.001
7	B	7	LEU	0	-0.061	-0.049	3.906	0.075	0.180	0.005	-0.001	-0.109	0.000
8	B	8	GLU	-1	-0.838	-0.897	7.281	0.185	0.185	0.000	0.000	0.000	0.000
9	B	9	GLU	-1	-0.877	-0.913	6.959	1.906	1.906	0.000	0.000	0.000	0.000
10	B	10	HIS	1	0.812	0.862	9.291	-0.374	-0.374	0.000	0.000	0.000	0.000
11	B	11	TYR	0	-0.049	-0.025	10.430	0.080	0.080	0.000	0.000	0.000	0.000
12	B	12	ILE	0	-0.054	-0.029	14.841	-0.082	-0.082	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.026	-0.008	17.336	0.028	0.028	0.000	0.000	0.000	0.000
14	B	14	ILE	0	0.009	-0.015	20.475	0.002	0.002	0.000	0.000	0.000	0.000
15	B	15	ALA	0	0.007	0.002	22.084	-0.016	-0.016	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.760	-0.851	20.064	0.292	0.292	0.000	0.000	0.000	0.000
17	B	17	ALA	0	0.004	0.001	18.724	-0.018	-0.018	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.811	0.883	20.066	-0.185	-0.185	0.000	0.000	0.000	0.000
19	B	19	GLU	-1	-0.857	-0.907	23.289	0.121	0.121	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.014	-0.012	17.274	-0.023	-0.023	0.000	0.000	0.000	0.000
21	B	21	LEU	0	-0.040	-0.022	17.805	-0.021	-0.021	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.785	-0.848	20.927	0.128	0.128	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.811	0.891	20.003	-0.061	-0.061	0.000	0.000	0.000	0.000
24	B	24	ARG	1	0.874	0.921	18.229	-0.058	-0.058	0.000	0.000	0.000	0.000
25	B	25	HIS	0	-0.031	-0.025	21.171	-0.013	-0.013	0.000	0.000	0.000	0.000
26	B	26	ALA	0	-0.025	-0.013	23.959	-0.013	-0.013	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.881	-0.907	21.244	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	28	GLY	0	0.034	-0.009	23.820	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	29	LEU	0	-0.084	-0.045	26.393	0.012	0.012	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.017	0.045	24.976	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.980	-0.994	27.001	-0.058	-0.058	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.067	-0.023	27.311	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	33	PRO	0	-0.023	-0.013	23.408	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	34	GLU	-1	-0.851	-0.916	25.250	0.006	0.006	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.943	-0.988	19.892	-0.093	-0.093	0.000	0.000	0.000	0.000
36	B	36	PRO	0	0.007	0.010	22.720	0.020	0.020	0.000	0.000	0.000	0.000
37	B	37	MET	0	-0.026	0.007	19.402	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	38	PHE	0	-0.002	-0.002	14.220	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	39	TYR	0	0.026	0.005	19.827	0.019	0.019	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.810	-0.934	16.961	0.347	0.347	0.000	0.000	0.000	0.000
41	B	41	ALA	0	-0.016	0.012	17.166	0.025	0.025	0.000	0.000	0.000	0.000
42	B	42	ARG	1	0.892	0.931	18.752	-0.166	-0.166	0.000	0.000	0.000	0.000
43	B	43	VAL	0	0.029	0.025	21.681	-0.007	-0.007	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.024	-0.017	18.717	0.020	0.020	0.000	0.000	0.000	0.000
45	B	45	LEU	0	-0.028	-0.008	20.760	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.870	-0.926	22.917	0.177	0.177	0.000	0.000	0.000	0.000
47	B	47	HIS	0	-0.004	0.001	22.970	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	48	ALA	0	0.042	0.011	22.068	-0.010	-0.010	0.000	0.000	0.000	0.000
49	B	49	GLH	0	-0.062	-0.071	24.170	-0.017	-0.017	0.000	0.000	0.000	0.000
50	B	50	ARG	1	0.864	0.937	27.526	-0.190	-0.190	0.000	0.000	0.000	0.000
51	B	51	PHE	0	-0.038	-0.030	25.838	-0.011	-0.011	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.014	0.012	25.897	0.008	0.008	0.000	0.000	0.000	0.000
53	B	53	LYS	1	0.832	0.911	27.306	-0.269	-0.269	0.000	0.000	0.000	0.000
54	B	54	LEU	0	0.015	0.029	28.377	-0.013	-0.013	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.933	0.953	28.966	-0.134	-0.134	0.000	0.000	0.000	0.000
56	B	56	PRO	0	0.036	0.000	25.407	0.005	0.005	0.000	0.000	0.000	0.000
57	B	57	GLU	-1	-0.857	-0.914	25.734	0.133	0.133	0.000	0.000	0.000	0.000
58	B	58	GLN	0	0.012	0.002	28.014	0.005	0.005	0.000	0.000	0.000	0.000
59	B	59	ALA	0	-0.028	-0.006	25.059	0.005	0.005	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.828	0.897	22.242	-0.145	-0.145	0.000	0.000	0.000	0.000
61	B	61	GLU	-1	-0.755	-0.842	24.539	0.132	0.132	0.000	0.000	0.000	0.000
62	B	62	LEU	0	-0.014	0.005	27.505	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.828	0.902	18.408	-0.323	-0.323	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.936	-0.984	23.191	0.178	0.178	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.833	0.894	24.728	-0.131	-0.131	0.000	0.000	0.000	0.000
66	B	66	LEU	0	-0.004	-0.008	25.807	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	MET	0	-0.035	-0.013	19.354	0.014	0.014	0.000	0.000	0.000	0.000
68	B	68	GLY	0	-0.053	-0.004	24.450	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.055	-0.012	27.177	-0.013	-0.013	0.000	0.000	0.000	0.000
70	B	70	PHE	0	0.017	-0.008	27.578	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	71	ASP	-1	-0.904	-0.944	25.186	0.197	0.197	0.000	0.000	0.000	0.000
72	B	72	TRP	0	-0.025	-0.019	23.657	0.030	0.030	0.000	0.000	0.000	0.000
73	B	73	ILE	0	-0.036	0.002	23.527	0.032	0.032	0.000	0.000	0.000	0.000
74	B	74	ASN	0	0.042	0.017	18.323	0.031	0.031	0.000	0.000	0.000	0.000
75	B	75	GLU	-1	-0.733	-0.871	15.186	0.438	0.438	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.762	0.837	15.178	-0.621	-0.621	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.013	0.005	17.649	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.034	0.036	21.273	-0.021	-0.021	0.000	0.000	0.000	0.000
79	B	79	ALA	0	0.007	-0.003	19.102	-0.021	-0.021	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.824	0.900	20.145	-0.509	-0.509	0.000	0.000	0.000	0.000
81	B	81	LEU	0	0.046	0.018	22.502	-0.022	-0.022	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.023	0.015	24.192	-0.021	-0.021	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.828	-0.885	21.839	0.407	0.407	0.000	0.000	0.000	0.000
84	B	84	ILE	0	-0.071	-0.047	25.338	-0.015	-0.015	0.000	0.000	0.000	0.000
85	B	85	LEU	0	-0.008	0.005	27.883	-0.017	-0.017	0.000	0.000	0.000	0.000
86	B	86	PRO	0	0.011	0.013	29.179	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	87	GLU	-1	-0.888	-0.935	32.114	0.154	0.154	0.000	0.000	0.000	0.000
88	B	88	ASP	-1	-0.826	-0.916	35.868	0.155	0.155	0.000	0.000	0.000	0.000
89	B	89	TYR	0	0.007	-0.017	34.808	0.008	0.008	0.000	0.000	0.000	0.000
90	B	90	LEU	0	-0.106	-0.057	35.031	0.010	0.010	0.000	0.000	0.000	0.000
91	B	91	ASP	-1	-0.802	-0.889	32.204	0.218	0.218	0.000	0.000	0.000	0.000
92	B	92	ILE	0	0.017	0.002	30.587	0.023	0.023	0.000	0.000	0.000	0.000
93	B	93	ARG	1	0.899	0.941	30.167	-0.164	-0.164	0.000	0.000	0.000	0.000
94	B	94	VAL	0	-0.043	-0.021	28.678	0.015	0.015	0.000	0.000	0.000	0.000
95	B	95	ILE	0	-0.044	-0.015	25.227	0.028	0.028	0.000	0.000	0.000	0.000
96	B	96	PHE	0	0.065	0.015	25.456	0.031	0.031	0.000	0.000	0.000	0.000
97	B	97	ALA	0	-0.029	0.008	27.206	0.002	0.002	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.828	0.902	23.544	-0.333	-0.333	0.000	0.000	0.000	0.000
99	B	99	GLU	-1	-0.780	-0.836	21.339	0.544	0.544	0.000	0.000	0.000	0.000
100	B	100	GLU	-1	-0.923	-0.960	21.979	0.318	0.318	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.088	-0.058	24.476	-0.027	-0.027	0.000	0.000	0.000	0.000
102	B	102	MET	0	-0.035	-0.011	27.662	0.016	0.016	0.000	0.000	0.000	0.000
103	B	103	PRO	0	-0.007	0.006	29.125	-0.016	-0.016	0.000	0.000	0.000	0.000
104	B	104	THR	0	-0.019	-0.049	32.133	-0.006	-0.006	0.000	0.000	0.000	0.000
105	B	105	PRO	0	-0.022	-0.034	35.697	0.002	0.002	0.000	0.000	0.000	0.000
106	B	106	GLU	-1	-0.934	-0.958	37.937	0.116	0.116	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.714	-0.797	32.589	0.177	0.177	0.000	0.000	0.000	0.000
108	B	108	ALA	0	-0.063	-0.041	33.459	0.007	0.007	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.846	-0.916	34.522	0.138	0.138	0.000	0.000	0.000	0.000
110	B	110	GLU	-1	-0.907	-0.955	34.669	0.137	0.137	0.000	0.000	0.000	0.000
111	B	111	ILE	0	-0.025	-0.014	29.383	0.002	0.002	0.000	0.000	0.000	0.000
112	B	112	ILE	0	-0.035	-0.008	32.594	0.002	0.002	0.000	0.000	0.000	0.000
113	B	113	LYS	1	0.835	0.900	34.815	-0.132	-0.132	0.000	0.000	0.000	0.000
114	B	114	VAL	0	-0.039	-0.013	31.162	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	115	ILE	0	-0.066	-0.059	29.324	0.002	0.002	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.790	-0.870	32.947	0.140	0.140	0.000	0.000	0.000	0.000
117	B	117	GLU	-1	-0.939	-0.947	35.537	0.103	0.103	0.000	0.000	0.000	0.000
118	B	118	TYR	0	-0.044	-0.031	31.667	0.010	0.010	0.000	0.000	0.000	0.000
119	B	119	ARG	1	0.737	0.831	34.042	-0.161	-0.161	0.000	0.000	0.000	0.000
120	B	120	PRO	0	-0.026	-0.026	33.962	-0.008	-0.008	0.000	0.000	0.000	0.000
121	B	121	LEU	0	-0.058	-0.003	36.314	-0.008	-0.008	0.000	0.000	0.000	0.000
122	B	122	GLU	-1	-1.020	-1.011	37.736	0.103	0.103	0.000	0.000	0.000	0.000

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