FMO DATABASE

FMODB ID: 98GQ2

Calculation Name: 1OEY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OEY

Chain ID: A

ChEMBL ID:

UniProt ID: P19878

Base Structure: X-ray

Registration Date: 2023-09-21

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	82
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-580900.895845
FMO2-HF: Nuclear repulsion	546239.35192
FMO2-HF: Total energy	-34661.543925
FMO2-MP2: Total energy	-34759.38674

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:347:GLY)

Summations of interaction energy for fragment #1(A:347:GLY)

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.
0.073	1.814	-0.012	-0.985	-0.744	0.004

Interaction energy analysis for fragmet #1(A:347:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.026

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	349	HIS	0	0.060	0.025	3.817	-0.682	1.059	-0.012	-0.985	-0.744	0.004
4	A	350	MET	0	-0.024	0.011	6.751	0.742	0.742	0.000	0.000	0.000	0.000
5	A	351	ALA	0	-0.006	-0.005	7.784	0.016	0.016	0.000	0.000	0.000	0.000
6	A	352	TYR	0	0.042	0.011	7.283	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	353	THR	0	-0.054	-0.029	11.215	0.073	0.073	0.000	0.000	0.000	0.000
8	A	354	LEU	0	0.036	0.025	14.433	0.007	0.007	0.000	0.000	0.000	0.000
9	A	355	LYS	1	0.926	0.958	16.573	0.094	0.094	0.000	0.000	0.000	0.000
10	A	356	VAL	0	0.026	0.012	20.138	0.012	0.012	0.000	0.000	0.000	0.000
11	A	357	HIS	1	0.842	0.911	22.729	0.011	0.011	0.000	0.000	0.000	0.000
12	A	358	TYR	0	0.103	0.056	26.344	0.006	0.006	0.000	0.000	0.000	0.000
13	A	359	LYS	1	0.959	0.983	28.631	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	360	TYR	0	0.038	0.031	27.552	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	361	THR	0	-0.022	-0.010	24.837	0.006	0.006	0.000	0.000	0.000	0.000
16	A	362	VAL	0	0.025	0.025	22.402	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	363	VAL	0	0.005	-0.014	18.591	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	364	MET	0	-0.043	0.001	16.621	0.004	0.004	0.000	0.000	0.000	0.000
19	A	365	LYS	1	0.996	0.989	12.884	0.183	0.183	0.000	0.000	0.000	0.000
20	A	366	THR	0	-0.001	-0.004	11.202	0.096	0.096	0.000	0.000	0.000	0.000
21	A	367	GLN	0	0.031	0.017	6.848	-0.238	-0.238	0.000	0.000	0.000	0.000
22	A	368	PRO	0	-0.017	-0.007	5.448	0.029	0.029	0.000	0.000	0.000	0.000
23	A	369	GLY	0	0.035	0.007	6.910	0.422	0.422	0.000	0.000	0.000	0.000
24	A	370	LEU	0	-0.054	-0.002	9.381	0.099	0.099	0.000	0.000	0.000	0.000
25	A	371	PRO	0	0.062	0.028	11.291	-0.114	-0.114	0.000	0.000	0.000	0.000
26	A	372	TYR	0	0.073	0.029	14.535	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	373	SER	0	-0.004	0.003	17.884	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	374	GLN	0	0.045	0.016	14.256	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	375	VAL	0	0.000	0.005	14.739	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	376	ARG	1	0.968	0.974	16.955	-0.259	-0.259	0.000	0.000	0.000	0.000
31	A	377	ASP	-1	-0.806	-0.882	19.216	0.227	0.227	0.000	0.000	0.000	0.000
32	A	378	MET	0	-0.014	0.002	13.546	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	379	VAL	0	-0.025	-0.022	19.225	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	380	SER	0	-0.048	-0.026	21.528	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	381	LYS	1	0.863	0.908	20.912	-0.241	-0.241	0.000	0.000	0.000	0.000
36	A	382	LYS	1	0.907	0.960	21.537	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	383	LEU	0	-0.058	-0.043	23.615	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	384	GLU	-1	-0.942	-0.953	26.671	0.048	0.048	0.000	0.000	0.000	0.000
39	A	385	LEU	0	-0.038	-0.004	27.671	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	386	ARG	1	0.889	0.939	27.942	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	387	LEU	0	0.070	0.037	23.305	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	388	GLU	-1	-0.812	-0.906	27.221	0.129	0.129	0.000	0.000	0.000	0.000
43	A	389	HIS	0	-0.099	-0.055	29.873	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	390	THR	0	-0.018	0.002	24.308	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	391	LYS	1	0.884	0.931	26.283	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	392	LEU	0	0.004	-0.003	21.306	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	393	SER	0	0.016	0.006	24.677	0.009	0.009	0.000	0.000	0.000	0.000
48	A	394	TYR	0	-0.067	-0.067	20.830	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	395	ARG	1	0.867	0.940	22.765	0.010	0.010	0.000	0.000	0.000	0.000
50	A	396	PRO	0	0.032	0.014	22.254	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	397	ARG	1	0.883	0.928	19.915	0.059	0.059	0.000	0.000	0.000	0.000
52	A	398	ASP	-1	-0.885	-0.927	23.134	-0.042	-0.042	0.000	0.000	0.000	0.000
53	A	399	SER	0	0.011	0.027	26.299	0.002	0.002	0.000	0.000	0.000	0.000
54	A	400	ASN	0	0.012	-0.012	27.940	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	401	GLU	-1	-0.878	-0.931	30.244	0.014	0.014	0.000	0.000	0.000	0.000
56	A	402	LEU	0	-0.076	-0.038	25.862	0.002	0.002	0.000	0.000	0.000	0.000
57	A	403	VAL	0	0.046	0.025	24.902	0.000	0.000	0.000	0.000	0.000	0.000
58	A	404	PRO	0	0.025	0.009	25.339	0.003	0.003	0.000	0.000	0.000	0.000
59	A	405	LEU	0	-0.010	-0.009	18.681	0.010	0.010	0.000	0.000	0.000	0.000
60	A	406	SER	0	-0.003	-0.013	21.471	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	407	GLU	-1	-0.926	-0.992	19.562	0.335	0.335	0.000	0.000	0.000	0.000
62	A	408	ASP	-1	-0.888	-0.929	19.091	0.278	0.278	0.000	0.000	0.000	0.000
63	A	409	SER	0	-0.029	-0.008	20.305	0.010	0.010	0.000	0.000	0.000	0.000
64	A	410	MET	0	-0.035	-0.009	15.075	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	411	LYS	1	0.960	0.958	12.257	-0.686	-0.686	0.000	0.000	0.000	0.000
66	A	412	ASP	-1	-0.789	-0.863	14.995	0.080	0.080	0.000	0.000	0.000	0.000
67	A	413	ALA	0	0.009	0.007	17.178	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	414	TRP	0	-0.041	-0.037	11.755	-0.068	-0.068	0.000	0.000	0.000	0.000
69	A	415	GLY	0	-0.001	0.008	13.319	-0.060	-0.060	0.000	0.000	0.000	0.000
70	A	416	GLN	0	-0.050	-0.022	15.006	-0.071	-0.071	0.000	0.000	0.000	0.000
71	A	417	VAL	0	-0.079	-0.026	12.128	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	418	LYS	1	0.984	0.978	15.226	0.118	0.118	0.000	0.000	0.000	0.000
73	A	419	ASN	0	-0.031	-0.025	16.198	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	420	TYR	0	0.025	0.018	10.673	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	421	CYS	0	-0.045	-0.018	13.513	0.045	0.045	0.000	0.000	0.000	0.000
76	A	422	LEU	0	0.072	0.056	14.791	0.000	0.000	0.000	0.000	0.000	0.000
77	A	423	THR	0	-0.052	-0.036	16.577	0.001	0.001	0.000	0.000	0.000	0.000
78	A	424	LEU	0	0.015	0.013	18.577	0.013	0.013	0.000	0.000	0.000	0.000
79	A	425	TRP	0	-0.005	-0.013	21.984	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	426	CYS	0	-0.012	-0.012	25.440	0.019	0.019	0.000	0.000	0.000	0.000
81	A	427	GLU	-1	-0.829	-0.894	27.000	0.063	0.063	0.000	0.000	0.000	0.000
82	A	428	ASN	0	-0.016	-0.011	30.518	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:347:GLY)