FMO DATABASE

FMODB ID: ZV2KN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-805264.423612
FMO2-HF: Nuclear repulsion	764912.786185
FMO2-HF: Total energy	-40351.637427
FMO2-MP2: Total energy	-40471.615511

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.
-0.395	1.403	-0.005	-0.896	-0.897	-0.003

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 : -0.047 / q_NPA : -0.054

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	0.005	0.014	3.648	-1.202	0.596	-0.005	-0.896	-0.897	-0.003
4	A	8	LEU	0	-0.007	0.005	5.970	0.620	0.620	0.000	0.000	0.000	0.000
5	A	9	VAL	0	0.012	0.014	8.036	0.094	0.094	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.969	0.978	9.971	0.290	0.290	0.000	0.000	0.000	0.000
7	A	11	PHE	0	-0.042	-0.026	13.106	0.026	0.026	0.000	0.000	0.000	0.000
8	A	12	SER	0	0.010	-0.013	15.553	0.030	0.030	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.844	-0.899	19.062	-0.107	-0.107	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.012	-0.013	17.087	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	15	THR	0	-0.046	-0.022	14.647	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.028	-0.009	12.213	0.029	0.029	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.806	-0.899	10.579	-0.894	-0.894	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.038	-0.051	6.789	0.137	0.137	0.000	0.000	0.000	0.000
15	A	19	ALA	0	-0.062	-0.029	8.226	0.077	0.077	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.007	-0.004	9.915	0.107	0.107	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.846	0.928	12.536	0.493	0.493	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.023	0.014	14.245	0.058	0.058	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.046	-0.026	15.044	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	24	HIS	0	0.047	0.046	17.166	0.049	0.049	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.829	0.915	19.170	0.103	0.103	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.028	0.028	21.964	0.004	0.004	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-1.022	-1.039	19.189	-0.171	-0.171	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.987	-0.983	22.913	-0.098	-0.098	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.911	-0.965	20.658	-0.213	-0.213	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.004	0.009	21.271	0.015	0.015	0.000	0.000	0.000	0.000
27	A	31	HIS	0	0.030	0.016	21.303	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.073	-0.045	18.237	0.013	0.013	0.000	0.000	0.000	0.000
29	A	33	THR	0	-0.010	0.017	21.842	0.000	0.000	0.000	0.000	0.000	0.000
30	A	34	PRO	0	0.069	0.005	19.954	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.009	-0.004	19.368	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.809	-0.943	20.048	-0.163	-0.163	0.000	0.000	0.000	0.000
33	A	37	PHE	0	0.026	0.043	12.300	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.909	0.974	11.786	0.274	0.274	0.000	0.000	0.000	0.000
35	A	39	LEU	0	0.013	-0.001	15.286	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.044	0.023	14.559	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.045	0.029	11.155	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	42	VAL	0	-0.045	-0.013	11.083	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.004	-0.002	12.264	0.008	0.008	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.023	0.012	10.312	0.033	0.033	0.000	0.000	0.000	0.000
41	A	45	ASN	0	-0.028	-0.016	6.902	-0.216	-0.216	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.147	-0.100	8.844	0.112	0.112	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.069	0.044	10.446	0.071	0.071	0.000	0.000	0.000	0.000
44	A	48	GLY	0	-0.029	-0.009	12.254	0.046	0.046	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.890	0.949	11.717	0.129	0.129	0.000	0.000	0.000	0.000
46	A	50	VAL	0	-0.028	-0.008	16.133	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.030	-0.005	14.997	0.006	0.006	0.000	0.000	0.000	0.000
48	A	52	THR	0	0.039	-0.019	19.302	0.000	0.000	0.000	0.000	0.000	0.000
49	A	53	GLN	0	0.062	0.007	21.603	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	54	ARG	1	1.005	1.031	23.348	0.046	0.046	0.000	0.000	0.000	0.000
51	A	55	GLN	0	0.002	-0.002	17.460	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.025	0.010	17.495	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.010	-0.003	19.693	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	58	ASN	0	0.002	-0.009	19.641	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	59	GLN	0	-0.058	-0.015	13.809	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	60	VAL	0	-0.047	-0.015	16.747	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	61	TRP	0	-0.035	-0.018	18.915	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.029	0.019	22.037	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	63	PRO	0	0.021	0.018	22.957	0.008	0.008	0.000	0.000	0.000	0.000
60	A	64	ASN	0	-0.042	-0.008	25.420	0.005	0.005	0.000	0.000	0.000	0.000
61	A	65	ALA	0	-0.024	-0.002	25.002	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.050	-0.007	26.969	0.003	0.003	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.914	-0.941	28.823	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	68	HIS	0	-0.008	-0.042	28.312	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.022	0.015	27.665	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	70	HIS	0	0.024	0.013	28.197	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	71	TYR	0	0.050	0.020	26.993	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	72	LEU	0	0.014	0.013	21.473	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.931	0.967	24.885	0.059	0.059	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.019	-0.001	27.584	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	TYR	0	0.020	0.002	23.151	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	76	MET	0	0.005	0.015	20.895	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	77	GLY	0	-0.030	-0.007	24.034	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	78	HIS	0	0.004	-0.004	25.277	0.008	0.008	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.015	0.000	18.997	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.817	0.888	22.914	0.090	0.090	0.000	0.000	0.000	0.000
77	A	81	GLN	0	-0.036	-0.026	24.910	0.002	0.002	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.919	0.970	23.757	0.152	0.152	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.012	-0.002	18.882	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.786	-0.863	22.510	-0.103	-0.103	0.000	0.000	0.000	0.000
81	A	85	GLN	0	0.026	0.009	24.635	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.857	-0.939	27.221	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	87	PRO	0	-0.006	-0.006	27.680	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.015	-0.005	28.761	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.875	0.941	29.290	0.037	0.037	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.007	0.012	24.070	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	ARG	1	0.891	0.925	22.568	0.053	0.053	0.000	0.000	0.000	0.000
88	A	92	HIS	0	0.006	0.009	17.797	0.010	0.010	0.000	0.000	0.000	0.000
89	A	93	PHE	0	0.031	0.029	17.988	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	94	ILE	0	0.027	0.029	20.884	0.011	0.011	0.000	0.000	0.000	0.000
91	A	95	THR	0	0.009	0.003	22.465	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.872	-0.929	23.007	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	97	THR	0	0.056	0.000	25.857	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	98	GLY	0	-0.016	0.004	29.409	0.004	0.004	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.027	-0.005	24.233	0.001	0.001	0.000	0.000	0.000	0.000
96	A	100	GLY	0	-0.014	-0.041	23.398	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	101	TYR	0	-0.063	-0.020	20.736	0.004	0.004	0.000	0.000	0.000	0.000
98	A	102	ARG	1	0.926	0.973	18.668	0.023	0.023	0.000	0.000	0.000	0.000
99	A	103	PHE	0	0.024	0.012	12.755	0.005	0.005	0.000	0.000	0.000	0.000
100	A	104	MET	0	-0.024	-0.005	15.711	0.006	0.006	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.074	0.047	12.113	-0.014	-0.014	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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