FMO DATABASE

FMODB ID: 82Z9Y

Calculation Name: 4QYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QYB

Chain ID: A

ChEMBL ID:

UniProt ID: B4EGA9

Base Structure: X-ray

Registration Date: 2023-06-20

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-876761.494028
FMO2-HF: Nuclear repulsion	832186.77371
FMO2-HF: Total energy	-44574.720318
FMO2-MP2: Total energy	-44704.181929

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:-1:HIS)

Summations of interaction energy for fragment #1(A:-1:HIS)

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.
-2.285	-0.159	0.002	-0.964	-1.163	0.001

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / 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

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	1	MET	0	0.003	-0.002	3.466	-0.302	1.443	0.003	-0.931	-0.817	0.001
4	A	2	GLN	0	0.054	0.037	6.094	-0.054	-0.054	0.000	0.000	0.000	0.000
5	A	3	VAL	0	0.038	-0.003	9.004	-0.058	-0.058	0.000	0.000	0.000	0.000
6	A	4	GLN	0	-0.076	-0.043	12.233	-0.035	-0.035	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.915	-0.966	10.119	0.320	0.320	0.000	0.000	0.000	0.000
8	A	6	LEU	0	-0.056	-0.006	10.971	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	7	THR	0	-0.017	-0.026	12.940	0.043	0.043	0.000	0.000	0.000	0.000
10	A	8	GLY	0	0.020	0.017	15.008	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.085	0.040	16.777	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	10	ALA	0	0.060	0.031	12.232	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.045	-0.014	14.356	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.838	-0.913	15.996	-0.206	-0.206	0.000	0.000	0.000	0.000
15	A	13	TYR	0	0.059	0.013	13.168	0.020	0.020	0.000	0.000	0.000	0.000
16	A	14	TRP	0	0.028	0.020	10.250	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	15	VAL	0	-0.005	0.000	16.505	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.016	0.011	19.875	0.006	0.006	0.000	0.000	0.000	0.000
19	A	17	THR	0	-0.029	-0.027	15.340	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	18	ALA	0	-0.064	-0.030	18.568	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.854	-0.896	19.861	-0.210	-0.210	0.000	0.000	0.000	0.000
22	A	20	GLY	0	-0.024	0.002	21.574	0.023	0.023	0.000	0.000	0.000	0.000
23	A	21	HIS	0	-0.015	0.002	22.244	0.014	0.014	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.880	-0.954	21.677	-0.353	-0.353	0.000	0.000	0.000	0.000
25	A	23	VAL	0	-0.094	-0.062	19.707	0.014	0.014	0.000	0.000	0.000	0.000
26	A	24	PRO	0	0.044	0.046	17.224	0.039	0.039	0.000	0.000	0.000	0.000
27	A	25	ARG	1	0.807	0.855	17.107	0.238	0.238	0.000	0.000	0.000	0.000
28	A	26	ALA	0	0.036	-0.001	14.969	0.032	0.032	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.811	-0.839	15.977	-0.226	-0.226	0.000	0.000	0.000	0.000
30	A	28	ALA	0	0.018	-0.007	17.903	0.005	0.005	0.000	0.000	0.000	0.000
31	A	29	SER	0	-0.048	-0.030	18.746	0.008	0.008	0.000	0.000	0.000	0.000
32	A	30	GLY	0	0.010	0.004	20.559	0.012	0.012	0.000	0.000	0.000	0.000
33	A	31	CYS	0	-0.090	-0.020	19.386	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	32	THR	0	-0.042	-0.020	20.834	0.024	0.024	0.000	0.000	0.000	0.000
35	A	33	SER	0	0.016	-0.004	21.879	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	34	ILE	0	-0.020	0.009	23.898	0.032	0.032	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.826	0.889	25.962	0.166	0.166	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.909	-0.961	28.019	-0.166	-0.166	0.000	0.000	0.000	0.000
39	A	37	PRO	0	-0.003	0.008	29.827	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	38	GLY	0	0.007	0.008	30.914	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	39	GLY	0	-0.004	-0.007	31.003	0.014	0.014	0.000	0.000	0.000	0.000
42	A	40	VAL	0	-0.035	-0.021	30.428	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	41	PRO	0	0.006	0.003	25.648	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	42	THR	0	-0.050	-0.029	27.230	0.022	0.022	0.000	0.000	0.000	0.000
45	A	43	PRO	0	0.017	-0.003	25.704	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	44	PHE	0	0.023	0.028	22.753	0.010	0.010	0.000	0.000	0.000	0.000
47	A	45	ALA	0	0.003	0.008	22.983	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	46	PRO	0	0.057	0.027	22.232	0.026	0.026	0.000	0.000	0.000	0.000
49	A	47	SER	0	-0.036	-0.046	20.415	0.024	0.024	0.000	0.000	0.000	0.000
50	A	48	SER	0	-0.050	-0.042	22.399	0.024	0.024	0.000	0.000	0.000	0.000
51	A	49	SER	0	-0.010	0.000	24.727	0.017	0.017	0.000	0.000	0.000	0.000
52	A	50	TRP	0	0.052	0.002	27.829	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	51	ALA	0	-0.029	-0.006	30.274	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	52	ASP	-1	-0.760	-0.857	27.116	-0.155	-0.155	0.000	0.000	0.000	0.000
55	A	53	GLY	0	0.037	0.004	26.864	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	54	GLY	0	-0.036	-0.024	27.545	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	55	PRO	0	0.002	-0.009	30.675	0.002	0.002	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.002	0.012	25.691	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	57	VAL	0	-0.057	-0.035	27.598	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	58	GLU	-1	-0.964	-0.971	29.600	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.763	0.850	27.916	0.196	0.196	0.000	0.000	0.000	0.000
62	A	60	LEU	0	-0.022	-0.008	25.820	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	61	PRO	0	0.036	0.033	28.476	0.012	0.012	0.000	0.000	0.000	0.000
64	A	62	PHE	0	-0.020	-0.032	24.636	0.006	0.006	0.000	0.000	0.000	0.000
65	A	63	ALA	0	-0.027	-0.015	29.852	0.005	0.005	0.000	0.000	0.000	0.000
66	A	64	GLY	0	-0.029	-0.017	30.172	0.009	0.009	0.000	0.000	0.000	0.000
67	A	65	PHE	0	0.021	0.005	26.378	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	66	GLU	-1	-0.849	-0.896	28.692	0.011	0.011	0.000	0.000	0.000	0.000
69	A	67	ARG	1	0.940	0.968	28.585	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.790	-0.860	29.745	0.042	0.042	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.011	0.004	32.018	0.003	0.003	0.000	0.000	0.000	0.000
72	A	70	GLY	0	-0.057	-0.031	33.805	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	71	ARG	1	0.893	0.935	31.893	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	72	GLY	0	0.018	0.016	27.807	0.004	0.004	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.010	-0.009	23.605	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	74	TRP	0	-0.002	0.000	24.738	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	75	ARG	1	0.787	0.858	23.900	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	76	ALA	0	-0.009	-0.011	23.723	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	77	VAL	0	0.008	0.002	24.833	0.001	0.001	0.000	0.000	0.000	0.000
80	A	78	LEU	0	0.003	0.018	23.760	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	79	HIS	0	0.001	-0.005	27.039	0.010	0.010	0.000	0.000	0.000	0.000
82	A	80	ARG	1	0.945	0.981	24.054	0.122	0.122	0.000	0.000	0.000	0.000
83	A	81	ALA	0	-0.013	-0.014	28.387	0.012	0.012	0.000	0.000	0.000	0.000
84	A	82	VAL	0	-0.023	-0.020	29.902	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	83	PRO	0	0.030	0.046	32.194	0.000	0.000	0.000	0.000	0.000	0.000
86	A	84	ALA	0	0.030	0.006	33.366	0.000	0.000	0.000	0.000	0.000	0.000
87	A	85	ALA	0	-0.008	-0.023	36.606	0.002	0.002	0.000	0.000	0.000	0.000
88	A	86	GLY	0	-0.019	-0.011	39.049	0.004	0.004	0.000	0.000	0.000	0.000
89	A	87	GLU	-1	-0.918	-0.947	32.163	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.908	0.940	33.060	0.046	0.046	0.000	0.000	0.000	0.000
91	A	89	CYS	0	-0.008	0.013	27.847	0.006	0.006	0.000	0.000	0.000	0.000
92	A	90	THR	0	-0.061	-0.051	26.870	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	91	PHE	0	0.025	0.030	20.933	0.001	0.001	0.000	0.000	0.000	0.000
94	A	92	ASN	0	0.045	0.012	22.190	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	93	GLN	0	0.071	0.053	17.322	0.045	0.045	0.000	0.000	0.000	0.000
96	A	94	SER	0	0.024	0.003	19.516	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.028	0.008	19.277	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	96	PRO	0	-0.011	0.003	19.845	0.002	0.002	0.000	0.000	0.000	0.000
99	A	97	THR	0	-0.016	-0.005	22.847	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	98	LEU	0	0.024	0.021	24.111	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	99	LEU	0	0.040	0.020	24.663	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	100	ILE	0	-0.001	0.007	18.745	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	101	ALA	0	-0.010	0.006	20.260	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	102	ALA	0	0.023	0.011	21.594	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	103	MET	0	0.011	0.020	20.256	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.858	0.924	15.319	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	105	THR	0	-0.020	-0.026	18.055	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	106	LEU	0	0.001	0.013	20.644	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	107	VAL	0	0.023	0.022	14.893	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	108	ALA	0	0.011	0.007	16.326	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	109	SER	0	-0.120	-0.076	17.401	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	110	THR	0	-0.057	-0.019	17.433	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	111	PHE	0	-0.030	-0.039	12.716	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	112	GLY	0	-0.012	0.020	13.076	-0.073	-0.073	0.000	0.000	0.000	0.000
115	A	113	ASP	-1	-0.897	-0.959	12.314	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	114	ASP	-1	-0.952	-0.959	7.123	-0.745	-0.745	0.000	0.000	0.000	0.000
117	A	115	VAL	0	0.036	0.018	8.639	-0.127	-0.127	0.000	0.000	0.000	0.000
118	A	116	PRO	0	-0.026	-0.004	5.585	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	117	ASP	-1	-0.871	-0.936	4.755	-0.479	-0.098	-0.001	-0.033	-0.346	0.000
120	A	118	LEU	0	-0.106	-0.042	6.484	0.179	0.179	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:HIS)