FMO DATABASE

FMODB ID: MN3ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-582472.227665
FMO2-HF: Nuclear repulsion	547810.493889
FMO2-HF: Total energy	-34661.733777
FMO2-MP2: Total energy	-34759.631537

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.
0.371	1.905	-0.005	-0.842	-0.688	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 : 0.056 / q_NPA : 0.028

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	0.058	0.019	3.847	-0.343	1.191	-0.005	-0.842	-0.688	0.004
4	A	350	MET	0	-0.034	0.009	6.445	0.811	0.811	0.000	0.000	0.000	0.000
5	A	351	ALA	0	0.008	0.000	7.480	0.006	0.006	0.000	0.000	0.000	0.000
6	A	352	TYR	0	0.043	0.018	6.943	-0.082	-0.082	0.000	0.000	0.000	0.000
7	A	353	THR	0	-0.055	-0.027	10.915	0.103	0.103	0.000	0.000	0.000	0.000
8	A	354	LEU	0	0.012	0.010	14.207	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	355	LYS	1	0.906	0.948	16.388	0.118	0.118	0.000	0.000	0.000	0.000
10	A	356	VAL	0	0.025	0.014	20.053	0.004	0.004	0.000	0.000	0.000	0.000
11	A	357	HIS	1	0.839	0.917	22.922	0.019	0.019	0.000	0.000	0.000	0.000
12	A	358	TYR	0	0.103	0.047	26.606	0.007	0.007	0.000	0.000	0.000	0.000
13	A	359	LYS	1	0.950	0.977	29.146	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	360	TYR	0	0.050	0.040	27.634	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	361	THR	0	-0.019	-0.010	25.114	0.002	0.002	0.000	0.000	0.000	0.000
16	A	362	VAL	0	0.020	0.023	22.507	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	363	VAL	0	-0.006	-0.016	18.440	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	364	MET	0	-0.030	0.006	16.487	0.016	0.016	0.000	0.000	0.000	0.000
19	A	365	LYS	1	1.009	0.991	12.768	0.087	0.087	0.000	0.000	0.000	0.000
20	A	366	THR	0	0.011	0.001	11.153	0.087	0.087	0.000	0.000	0.000	0.000
21	A	367	GLN	0	0.022	0.009	6.874	-0.222	-0.222	0.000	0.000	0.000	0.000
22	A	368	PRO	0	-0.028	-0.003	5.661	0.060	0.060	0.000	0.000	0.000	0.000
23	A	369	GLY	0	0.055	0.017	7.088	0.302	0.302	0.000	0.000	0.000	0.000
24	A	370	LEU	0	-0.070	-0.010	9.613	0.062	0.062	0.000	0.000	0.000	0.000
25	A	371	PRO	0	0.073	0.035	11.669	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	372	TYR	0	0.055	0.014	15.047	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	373	SER	0	-0.007	-0.017	18.248	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	374	GLN	0	0.034	0.017	14.682	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	375	VAL	0	-0.006	-0.004	14.771	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	376	ARG	1	0.920	0.950	17.063	-0.250	-0.250	0.000	0.000	0.000	0.000
31	A	377	ASP	-1	-0.803	-0.885	19.250	0.252	0.252	0.000	0.000	0.000	0.000
32	A	378	MET	0	-0.017	-0.001	13.438	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	379	VAL	0	-0.013	-0.017	19.173	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	380	SER	0	-0.060	-0.030	21.482	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	381	LYS	1	0.863	0.904	21.107	-0.264	-0.264	0.000	0.000	0.000	0.000
36	A	382	LYS	1	0.891	0.955	21.359	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	383	LEU	0	-0.060	-0.039	23.478	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	384	GLU	-1	-0.936	-0.952	26.711	0.063	0.063	0.000	0.000	0.000	0.000
39	A	385	LEU	0	-0.046	-0.004	27.527	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	386	ARG	1	0.897	0.941	27.878	-0.089	-0.089	0.000	0.000	0.000	0.000
41	A	387	LEU	0	0.067	0.046	23.150	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	388	GLU	-1	-0.815	-0.908	27.111	0.129	0.129	0.000	0.000	0.000	0.000
43	A	389	HIS	0	-0.069	-0.047	29.659	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	390	THR	0	-0.014	0.002	24.118	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	391	LYS	1	0.834	0.894	25.920	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	392	LEU	0	0.022	0.008	21.018	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	393	SER	0	-0.005	-0.009	24.696	0.002	0.002	0.000	0.000	0.000	0.000
48	A	394	TYR	0	-0.071	-0.063	20.974	0.001	0.001	0.000	0.000	0.000	0.000
49	A	395	ARG	1	0.869	0.936	22.713	0.034	0.034	0.000	0.000	0.000	0.000
50	A	396	PRO	0	0.045	0.022	22.385	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	397	ARG	1	0.824	0.886	20.462	0.108	0.108	0.000	0.000	0.000	0.000
52	A	398	ASP	-1	-0.852	-0.899	23.329	-0.089	-0.089	0.000	0.000	0.000	0.000
53	A	399	SER	0	-0.007	0.009	26.213	0.005	0.005	0.000	0.000	0.000	0.000
54	A	400	ASN	0	0.014	0.001	28.092	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	401	GLU	-1	-0.867	-0.929	30.236	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	402	LEU	0	-0.062	-0.018	26.193	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	403	VAL	0	0.036	0.014	25.436	0.002	0.002	0.000	0.000	0.000	0.000
58	A	404	PRO	0	0.032	0.014	25.458	0.003	0.003	0.000	0.000	0.000	0.000
59	A	405	LEU	0	-0.018	-0.010	19.080	0.005	0.005	0.000	0.000	0.000	0.000
60	A	406	SER	0	-0.001	-0.009	21.810	0.002	0.002	0.000	0.000	0.000	0.000
61	A	407	GLU	-1	-0.867	-0.943	19.600	0.317	0.317	0.000	0.000	0.000	0.000
62	A	408	ASP	-1	-0.900	-0.931	19.007	0.223	0.223	0.000	0.000	0.000	0.000
63	A	409	SER	0	-0.013	-0.010	19.728	0.010	0.010	0.000	0.000	0.000	0.000
64	A	410	MET	0	-0.023	-0.003	15.317	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	411	LYS	1	0.966	0.967	12.741	-0.506	-0.506	0.000	0.000	0.000	0.000
66	A	412	ASP	-1	-0.766	-0.840	15.419	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	413	ALA	0	-0.003	0.000	17.516	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	414	TRP	0	-0.048	-0.053	11.995	-0.065	-0.065	0.000	0.000	0.000	0.000
69	A	415	GLY	0	-0.001	0.009	13.479	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	416	GLN	0	-0.047	-0.024	15.278	-0.064	-0.064	0.000	0.000	0.000	0.000
71	A	417	VAL	0	-0.074	-0.026	12.626	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	418	LYS	1	0.987	0.987	15.639	0.142	0.142	0.000	0.000	0.000	0.000
73	A	419	ASN	0	-0.026	-0.022	16.236	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	420	TYR	0	0.035	0.021	10.670	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	421	CYS	0	-0.032	-0.013	13.399	0.061	0.061	0.000	0.000	0.000	0.000
76	A	422	LEU	0	0.071	0.050	14.679	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	423	THR	0	-0.052	-0.042	16.383	0.008	0.008	0.000	0.000	0.000	0.000
78	A	424	LEU	0	0.007	0.008	18.706	0.006	0.006	0.000	0.000	0.000	0.000
79	A	425	TRP	0	-0.001	-0.016	22.127	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	426	CYS	0	-0.004	-0.002	25.166	0.019	0.019	0.000	0.000	0.000	0.000
81	A	427	GLU	-1	-0.786	-0.858	27.147	0.056	0.056	0.000	0.000	0.000	0.000
82	A	428	ASN	0	-0.024	-0.019	30.781	-0.001	-0.001	0.000	0.000	0.000	0.000

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