FMO DATABASE

FMODB ID: 9GRN2

Calculation Name: 2ZQE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZQE

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHT5

Base Structure: X-ray

Registration Date: 2023-03-14

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	80
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-487121.010825
FMO2-HF: Nuclear repulsion	457929.232444
FMO2-HF: Total energy	-29191.778381
FMO2-MP2: Total energy	-29279.472788

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-5.832	-0.481	2.927	-2.49	-5.788	-0.01

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.022

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	A	5	GLU	-1	-0.826	-0.911	2.828	-5.076	-2.608	0.328	-1.175	-1.621	-0.006
4	A	6	VAL	0	0.015	0.010	5.181	0.415	0.480	-0.001	-0.006	-0.058	0.000
5	A	7	ASP	-1	-0.795	-0.867	8.616	-0.484	-0.484	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.016	0.002	11.473	0.081	0.081	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.766	0.842	13.913	0.453	0.453	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.012	-0.007	16.236	0.013	0.013	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.000	0.027	16.044	0.021	0.021	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.034	-0.062	19.696	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.012	-0.017	20.088	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.010	-0.002	19.962	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.793	-0.858	20.026	-0.132	-0.132	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.013	0.003	16.083	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.040	-0.034	15.660	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.003	0.012	17.016	0.000	0.000	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.870	-0.939	13.046	-0.214	-0.214	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.037	-0.028	11.873	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.867	-0.915	12.780	-0.116	-0.116	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.014	0.004	14.470	0.017	0.017	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.007	-0.008	9.339	0.018	0.018	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.051	-0.037	9.736	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.866	-0.920	11.315	0.005	0.005	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.846	-0.909	11.350	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.041	-0.028	7.318	0.079	0.079	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.867	0.912	9.171	0.105	0.105	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.044	-0.003	11.634	0.042	0.042	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.057	-0.024	8.243	0.042	0.042	0.000	0.000	0.000	0.000
29	A	31	GLY	0	-0.003	0.007	10.893	0.096	0.096	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.054	-0.023	5.095	0.091	0.091	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.040	0.015	6.064	-0.125	-0.125	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.046	-0.030	2.395	-0.788	-0.341	1.183	-0.330	-1.300	-0.001
33	A	35	LEU	0	-0.013	0.002	3.297	-1.062	-0.088	0.129	-0.446	-0.657	-0.003
34	A	36	ARG	1	0.765	0.873	2.402	0.716	1.980	1.289	-0.510	-2.043	0.000
35	A	37	LEU	0	0.043	0.019	4.419	0.005	0.033	-0.001	-0.009	-0.019	0.000
36	A	38	LEU	0	0.009	0.015	8.095	0.093	0.093	0.000	0.000	0.000	0.000
37	A	39	HIS	0	0.053	0.033	9.989	0.068	0.068	0.000	0.000	0.000	0.000
38	A	40	GLY	0	-0.009	0.002	13.356	0.060	0.060	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.938	0.961	15.383	0.339	0.339	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.024	0.014	18.265	0.010	0.010	0.000	0.000	0.000	0.000
41	A	43	THR	0	0.046	0.010	21.661	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.001	0.010	19.762	0.009	0.009	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.006	-0.005	20.173	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.031	0.019	16.503	0.002	0.002	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.861	0.927	15.373	0.291	0.291	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.048	-0.033	16.603	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.023	0.013	19.343	0.007	0.007	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.053	0.023	12.622	0.009	0.009	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.857	0.917	13.879	0.327	0.327	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.849	-0.911	16.217	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.011	-0.013	16.796	0.016	0.016	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.005	-0.003	11.679	0.012	0.012	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.860	0.924	15.522	0.189	0.189	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.886	0.955	18.282	0.131	0.131	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.795	-0.860	15.626	-0.129	-0.129	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.969	0.971	16.747	0.070	0.070	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.708	0.816	13.509	0.131	0.131	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.014	-0.007	11.791	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.987	-0.986	12.077	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.029	-0.018	11.643	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.013	-0.001	9.985	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.001	0.008	9.931	0.056	0.056	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.811	-0.874	9.884	-0.407	-0.407	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.048	0.038	8.224	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.043	0.028	8.849	0.100	0.100	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.017	-0.029	11.954	-0.046	-0.046	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.005	-0.005	13.174	0.013	0.013	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.891	-0.934	7.014	-0.980	-0.980	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.050	0.014	8.570	-0.149	-0.149	0.000	0.000	0.000	0.000
70	A	72	GLY	0	-0.045	-0.013	11.111	0.084	0.084	0.000	0.000	0.000	0.000
71	A	73	HIS	0	0.035	-0.003	12.187	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	74	GLY	0	-0.066	-0.035	13.813	0.036	0.036	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.011	0.008	7.143	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.042	-0.023	9.595	0.078	0.078	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.016	-0.012	4.003	-0.244	-0.139	0.000	-0.014	-0.090	0.000
76	A	78	VAL	0	0.005	-0.005	5.966	0.143	0.143	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.021	0.023	6.125	-0.053	-0.053	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.000	-0.012	6.982	0.021	0.021	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.911	0.956	9.680	0.093	0.093	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.052	0.044	12.408	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)