FMO DATABASE

FMODB ID: JQ6N9

Calculation Name: 2OO2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OO2

Chain ID: A

ChEMBL ID:

UniProt ID: O28492

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	76
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-528202.189818
FMO2-HF: Nuclear repulsion	496312.459532
FMO2-HF: Total energy	-31889.730286
FMO2-MP2: Total energy	-31983.810337

3D Structure Molmil

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:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-9.799	-4.923	3.99	-4.026	-4.841	0.013

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.001

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	2	GLU	-1	-0.861	-0.918	2.972	-0.060	2.811	0.358	-1.415	-1.814	0.008
4	A	3	GLU	-1	-0.872	-0.930	2.195	-5.981	-4.565	3.624	-2.346	-2.694	0.004
5	A	4	GLU	-1	-0.932	-0.951	3.606	-3.298	-2.709	0.008	-0.265	-0.333	0.001
6	A	5	LEU	0	0.020	-0.005	5.496	0.655	0.655	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.881	0.942	5.478	-1.686	-1.686	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.838	0.905	5.050	0.417	0.417	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.780	-0.872	9.361	-0.381	-0.381	0.000	0.000	0.000	0.000
10	A	9	THR	0	0.011	-0.022	11.364	0.048	0.048	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.011	0.007	11.541	0.021	0.021	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.787	0.907	12.463	0.336	0.336	0.000	0.000	0.000	0.000
13	A	12	TRP	0	0.004	-0.023	14.932	0.041	0.041	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.040	0.025	16.961	0.010	0.010	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.901	-0.959	16.796	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.827	0.927	18.597	0.122	0.122	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.021	0.012	21.395	0.007	0.007	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.847	-0.906	22.393	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.826	-0.906	24.495	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.792	0.896	25.571	0.053	0.053	0.000	0.000	0.000	0.000
21	A	20	VAL	0	-0.021	-0.023	27.240	0.002	0.002	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.750	0.853	28.054	0.018	0.018	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.928	-0.944	29.657	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.016	0.007	30.695	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.889	-0.922	33.836	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.026	-0.011	36.635	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.856	-0.919	37.309	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.728	-0.849	36.511	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.019	0.004	36.170	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	PHE	0	-0.013	-0.010	32.823	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	30	MET	0	0.049	0.030	31.851	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.731	0.833	31.774	0.019	0.019	0.000	0.000	0.000	0.000
33	A	32	ASN	0	-0.010	-0.007	29.912	0.004	0.004	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.015	0.017	26.973	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.826	-0.897	26.576	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.022	0.011	27.258	0.004	0.004	0.000	0.000	0.000	0.000
37	A	36	TYR	0	0.000	-0.017	23.549	0.004	0.004	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.015	0.004	22.776	0.001	0.001	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.014	-0.005	22.592	0.009	0.009	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.900	-0.951	22.634	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.117	-0.077	17.732	0.013	0.013	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.843	0.886	18.124	0.023	0.023	0.000	0.000	0.000	0.000
43	A	42	TYR	0	-0.023	0.002	19.176	0.024	0.024	0.000	0.000	0.000	0.000
44	A	43	PHE	0	-0.024	-0.042	17.007	0.018	0.018	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.027	-0.016	12.854	0.043	0.043	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.969	-0.968	14.718	0.137	0.137	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.809	0.921	16.560	-0.066	-0.066	0.000	0.000	0.000	0.000
48	A	47	GLY	0	-0.015	-0.007	12.805	0.015	0.015	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.914	-0.956	12.726	0.096	0.096	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.034	-0.002	7.969	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	50	VAL	0	0.014	0.015	11.926	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.844	0.909	13.552	0.023	0.023	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.038	0.024	14.164	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	53	PHE	0	0.021	0.013	12.932	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.846	-0.902	15.081	-0.103	-0.103	0.000	0.000	0.000	0.000
56	A	55	CYS	0	-0.032	-0.016	17.953	0.001	0.001	0.000	0.000	0.000	0.000
57	A	56	VAL	0	0.047	0.028	16.357	0.001	0.001	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.035	0.002	17.281	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	TRP	0	-0.012	-0.007	20.057	0.006	0.006	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.007	-0.009	22.663	0.007	0.007	0.000	0.000	0.000	0.000
61	A	60	TRP	0	-0.021	-0.038	20.291	0.005	0.005	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.036	0.008	23.852	0.004	0.004	0.000	0.000	0.000	0.000
63	A	62	TRP	0	-0.018	-0.016	25.603	0.008	0.008	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.005	0.004	26.374	0.006	0.006	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.879	-0.974	25.303	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	65	ILE	0	-0.002	0.004	27.684	0.004	0.004	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.012	-0.011	30.590	0.004	0.004	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.022	-0.004	29.967	0.004	0.004	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.964	-0.966	31.737	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.115	-0.061	33.728	0.003	0.003	0.000	0.000	0.000	0.000
71	A	70	GLY	0	-0.001	0.013	36.373	0.003	0.003	0.000	0.000	0.000	0.000
72	A	71	LYS	1	0.775	0.874	36.125	0.033	0.033	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.100	-0.039	32.129	0.002	0.002	0.000	0.000	0.000	0.000
74	A	73	HIS	0	0.013	0.007	35.988	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.815	-0.890	32.116	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.119	-0.067	35.719	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:0:SER)