FMO DATABASE

FMODB ID: M38GZ

Calculation Name: 2OYZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OYZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q87K41

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptAll
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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-625278.503493
FMO2-HF: Nuclear repulsion	589416.903462
FMO2-HF: Total energy	-35861.600031
FMO2-MP2: Total energy	-35965.570425

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:ALA)

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

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.
0.727	2.661	-0.02	-0.993	-0.919	0.003

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.018

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	3	ILE	0	0.022	0.009	3.867	-0.849	0.897	-0.021	-0.955	-0.769	0.003
4	A	4	LYS	1	0.906	0.951	7.071	-0.763	-0.763	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.901	-0.951	9.346	0.044	0.044	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.045	-0.013	12.944	0.127	0.127	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.034	0.004	15.860	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.001	0.007	17.104	0.019	0.019	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.054	0.014	22.503	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.011	-0.004	26.306	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.042	-0.018	23.902	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.013	0.013	24.509	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.023	20.594	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.877	0.950	18.742	-0.075	-0.075	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.013	0.001	15.049	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.018	0.015	11.237	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.028	0.009	9.742	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.035	-0.018	5.649	0.041	0.041	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.011	0.002	3.830	0.969	1.157	0.001	-0.038	-0.150	0.000
20	A	20	GLN	0	-0.002	-0.003	5.213	-0.349	-0.349	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.005	-0.016	7.960	0.049	0.049	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.011	-0.001	7.924	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.018	-0.003	9.013	0.098	0.098	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.877	-0.938	8.608	1.124	1.124	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.025	-0.009	9.200	-0.130	-0.130	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.024	-0.013	10.015	0.090	0.090	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.023	0.016	12.326	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.036	0.003	14.786	0.030	0.030	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.062	-0.023	17.510	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.003	0.011	21.207	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.013	0.003	24.288	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.010	-0.008	27.539	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.011	0.000	31.016	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.901	-0.945	31.405	0.058	0.058	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.074	-0.038	26.926	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.019	0.004	28.027	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.021	-0.016	22.214	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.027	0.013	24.060	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.032	-0.032	22.354	0.018	0.018	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.039	-0.018	19.506	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.000	-0.001	18.811	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.001	-0.019	20.936	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.829	-0.903	19.158	0.253	0.253	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.713	0.818	19.171	-0.123	-0.123	0.000	0.000	0.000	0.000
45	A	45	MET	0	0.018	0.026	19.116	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.003	-0.027	19.884	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.006	0.009	21.059	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.012	-0.001	18.670	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.910	0.939	22.110	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.026	0.020	25.009	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.006	-0.009	27.808	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.023	0.005	23.871	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.034	-0.021	28.596	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.008	0.001	28.095	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.834	0.920	30.737	-0.065	-0.065	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.799	0.873	27.985	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.002	0.003	31.348	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.001	0.001	33.556	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.827	-0.882	33.013	0.063	0.063	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.003	0.006	36.804	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.924	-0.959	38.423	0.042	0.042	0.000	0.000	0.000	0.000
62	A	62	TRP	0	0.011	0.004	32.176	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.007	0.006	32.532	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.046	-0.028	32.210	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.043	0.029	28.328	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.005	-0.027	29.481	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.069	-0.053	26.360	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.012	0.002	24.989	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.864	-0.906	25.707	0.035	0.035	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.014	-0.007	23.158	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.029	-0.014	24.200	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.780	-0.847	23.845	0.100	0.100	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.016	-0.005	23.176	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.812	-0.871	24.186	0.104	0.104	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.042	0.030	24.196	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.114	-0.065	24.921	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.002	-0.012	26.471	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.025	-0.018	27.096	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.007	0.003	22.755	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.908	-0.954	28.189	0.082	0.082	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.039	-0.030	24.582	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.027	-0.007	29.189	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.038	-0.023	27.173	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.961	0.983	30.386	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.869	-0.937	31.031	0.027	0.027	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.041	-0.017	27.076	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.006	-0.010	24.631	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.020	-0.006	20.654	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.041	-0.026	18.034	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.022	0.006	14.720	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.031	-0.015	15.593	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.841	-0.908	14.454	0.154	0.154	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.022	-0.034	13.685	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.037	0.008	15.339	-0.026	-0.026	0.000	0.000	0.000	0.000

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