FMO DATABASE

FMODB ID: R8168

Calculation Name: 3ZQ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZQ7

Chain ID: A

ChEMBL ID:

UniProt ID: P21866

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	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-805575.602833
FMO2-HF: Nuclear repulsion	765223.231931
FMO2-HF: Total energy	-40352.370903
FMO2-MP2: Total energy	-40472.336011

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:5:PRO)

Summations of interaction energy for fragment #1(A:5: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.
-0.449	1.103	-0.013	-0.713	-0.826	-0.001

Interaction energy analysis for fragmet #1(A:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.056

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	7	PRO	0	-0.008	0.004	3.864	-1.301	0.251	-0.013	-0.713	-0.826	-0.001
4	A	8	LEU	0	-0.006	0.015	6.076	0.427	0.427	0.000	0.000	0.000	0.000
5	A	9	VAL	0	0.008	0.003	7.735	0.087	0.087	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.958	0.977	9.961	0.180	0.180	0.000	0.000	0.000	0.000
7	A	11	PHE	0	-0.036	-0.024	13.077	0.015	0.015	0.000	0.000	0.000	0.000
8	A	12	SER	0	-0.002	-0.001	15.531	0.023	0.023	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.848	-0.908	19.030	-0.079	-0.079	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.001	-0.002	16.679	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	15	THR	0	-0.087	-0.054	14.766	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.022	-0.005	12.585	0.017	0.017	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.806	-0.887	10.852	-0.654	-0.654	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.029	-0.038	6.996	0.099	0.099	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.041	-0.028	8.257	0.051	0.051	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.003	-0.012	9.997	0.083	0.083	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.812	0.921	11.603	0.463	0.463	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.014	0.013	14.329	0.047	0.047	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.037	-0.025	15.128	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	24	HIS	0	0.040	0.043	17.223	0.039	0.039	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.809	0.892	19.170	0.083	0.083	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.050	0.035	21.964	0.001	0.001	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.982	-1.017	18.709	-0.094	-0.094	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.960	-0.968	22.913	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.862	-0.930	20.624	-0.163	-0.163	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.024	-0.004	21.359	0.010	0.010	0.000	0.000	0.000	0.000
27	A	31	HIS	0	-0.010	-0.016	21.371	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.047	-0.022	18.146	0.007	0.007	0.000	0.000	0.000	0.000
29	A	33	THR	0	-0.021	-0.022	21.880	0.002	0.002	0.000	0.000	0.000	0.000
30	A	34	PRO	0	0.054	0.000	19.961	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.010	-0.004	19.363	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.749	-0.859	20.024	-0.156	-0.156	0.000	0.000	0.000	0.000
33	A	37	PHE	0	0.037	0.037	12.259	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.877	0.943	11.890	0.296	0.296	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.006	-0.007	15.251	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.042	0.025	14.448	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.060	0.034	11.162	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	42	VAL	0	-0.037	0.002	11.011	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.001	-0.011	12.168	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.028	0.010	10.201	0.021	0.021	0.000	0.000	0.000	0.000
41	A	45	ASN	0	-0.064	-0.044	6.587	-0.225	-0.225	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.114	-0.056	8.734	0.054	0.054	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.077	0.047	10.436	0.081	0.081	0.000	0.000	0.000	0.000
44	A	48	GLY	0	-0.022	-0.007	12.277	0.028	0.028	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.848	0.922	11.450	0.288	0.288	0.000	0.000	0.000	0.000
46	A	50	VAL	0	-0.008	-0.001	16.025	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.039	-0.007	14.853	0.002	0.002	0.000	0.000	0.000	0.000
48	A	52	THR	0	0.014	-0.030	19.177	0.010	0.010	0.000	0.000	0.000	0.000
49	A	53	GLN	0	0.042	0.000	21.501	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	54	ARG	1	1.016	1.009	23.265	0.081	0.081	0.000	0.000	0.000	0.000
51	A	55	GLN	0	0.035	0.041	17.802	0.003	0.003	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.023	0.010	17.435	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.019	0.009	19.615	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	58	ASN	0	-0.023	-0.018	19.980	0.004	0.004	0.000	0.000	0.000	0.000
55	A	59	GLN	0	-0.022	0.006	13.537	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	60	VAL	0	-0.022	0.000	16.725	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	61	TRP	0	-0.043	-0.023	18.886	0.001	0.001	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.034	0.022	22.022	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	63	PRO	0	0.010	0.018	22.941	0.006	0.006	0.000	0.000	0.000	0.000
60	A	64	ASN	0	-0.044	-0.018	25.438	0.005	0.005	0.000	0.000	0.000	0.000
61	A	65	ALA	0	-0.003	0.011	24.922	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.021	-0.019	27.030	0.003	0.003	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.908	-0.944	28.760	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	68	HIS	0	-0.003	-0.030	28.244	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.013	0.011	27.576	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	70	HIS	0	0.020	0.013	28.117	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	71	TYR	0	0.052	0.020	27.042	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	72	LEU	0	0.016	0.012	21.537	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.934	0.968	24.805	0.070	0.070	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.011	0.001	27.499	0.001	0.001	0.000	0.000	0.000	0.000
71	A	75	TYR	0	0.023	0.001	23.131	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	76	MET	0	0.001	0.018	20.526	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	77	GLY	0	-0.025	-0.007	23.950	0.001	0.001	0.000	0.000	0.000	0.000
74	A	78	HIS	0	-0.005	-0.011	25.199	0.008	0.008	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.005	0.008	19.112	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.820	0.888	22.842	0.100	0.100	0.000	0.000	0.000	0.000
77	A	81	GLN	0	-0.025	-0.023	24.821	0.004	0.004	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.847	0.905	23.786	0.138	0.138	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.019	0.002	18.876	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.779	-0.877	22.508	-0.099	-0.099	0.000	0.000	0.000	0.000
81	A	85	GLN	0	0.011	0.008	24.636	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.790	-0.900	27.213	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	87	PRO	0	-0.003	-0.006	27.686	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.010	-0.002	28.770	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.811	0.907	29.294	0.040	0.040	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.017	0.016	24.030	0.001	0.001	0.000	0.000	0.000	0.000
87	A	91	ARG	1	0.874	0.923	22.556	0.057	0.057	0.000	0.000	0.000	0.000
88	A	92	HIS	0	-0.005	0.006	17.910	0.010	0.010	0.000	0.000	0.000	0.000
89	A	93	PHE	0	0.045	0.037	17.699	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	94	ILE	0	0.027	0.030	20.903	0.013	0.013	0.000	0.000	0.000	0.000
91	A	95	THR	0	0.009	-0.003	22.331	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.836	-0.900	22.707	-0.062	-0.062	0.000	0.000	0.000	0.000
93	A	97	THR	0	0.056	0.001	25.715	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	98	GLY	0	-0.007	0.008	29.273	0.002	0.002	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.032	-0.009	24.140	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	100	GLY	0	-0.018	-0.044	23.276	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	101	TYR	0	-0.057	-0.016	20.590	0.009	0.009	0.000	0.000	0.000	0.000
98	A	102	ARG	1	0.885	0.940	18.521	0.066	0.066	0.000	0.000	0.000	0.000
99	A	103	PHE	0	0.007	0.011	12.964	0.013	0.013	0.000	0.000	0.000	0.000
100	A	104	MET	0	0.002	0.005	15.725	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.050	0.035	12.101	-0.037	-0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:PRO)