FMO DATABASE

FMODB ID: Q1JQY

Calculation Name: 2H4O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H4O

Chain ID: A

ChEMBL ID:

UniProt ID: O31947

Base Structure: X-ray

Registration Date: 2023-06-19

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	62
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-294974.203518
FMO2-HF: Nuclear repulsion	269816.82937
FMO2-HF: Total energy	-25157.374148
FMO2-MP2: Total energy	-25230.123079

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
0.153	1.247	-0.006	-0.481	-0.607	0.002

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / 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

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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	4	LYS	1	0.961	0.980	3.863	0.368	1.462	-0.006	-0.481	-0.607	0.002
4	A	5	LYS	1	0.968	0.990	6.308	0.491	0.491	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.024	-0.022	9.342	-0.155	-0.155	0.000	0.000	0.000	0.000
6	A	7	HIS	0	-0.033	-0.035	11.324	0.044	0.044	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.041	-0.030	14.925	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.039	0.031	17.021	0.016	0.016	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.032	-0.005	19.330	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.055	0.022	22.076	0.007	0.007	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.836	0.908	25.871	0.086	0.086	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.068	0.027	28.371	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	PHE	0	-0.034	-0.002	32.143	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.019	-0.021	31.635	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.829	-0.903	33.803	-0.059	-0.059	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.017	-0.024	33.357	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.954	-0.974	35.277	-0.063	-0.063	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.045	-0.028	38.127	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.094	-0.032	30.035	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.912	-0.951	33.248	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.048	-0.023	29.278	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.015	0.001	32.544	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.861	-0.916	30.423	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.025	-0.004	34.392	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.038	0.025	33.625	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.881	0.940	35.642	0.046	0.046	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.929	-0.959	36.179	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.001	0.001	38.280	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.956	-0.971	37.717	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.090	-0.056	33.749	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.033	0.013	34.738	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.086	-0.066	30.235	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.786	-0.877	32.058	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.006	-0.028	25.888	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.823	0.896	28.402	0.071	0.071	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.790	-0.892	28.845	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.006	0.024	24.328	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.016	-0.014	24.279	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.106	-0.060	24.472	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.843	-0.901	21.464	-0.164	-0.164	0.000	0.000	0.000	0.000
41	A	42	PHE	0	-0.028	-0.013	16.894	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	43	ASN	0	0.010	0.016	20.672	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.015	-0.007	22.214	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.761	0.876	16.623	0.188	0.188	0.000	0.000	0.000	0.000
45	A	46	ASN	0	0.001	0.001	13.436	0.039	0.039	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.030	0.015	15.113	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.066	-0.041	14.111	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.055	0.033	16.094	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.059	-0.038	19.451	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.042	0.028	21.407	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.794	0.889	24.635	0.108	0.108	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.827	-0.886	26.586	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.837	-0.915	28.488	-0.097	-0.097	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.063	-0.047	31.449	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.901	-0.943	34.978	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.018	-0.006	35.078	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.013	-0.007	38.580	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.005	0.007	42.142	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.941	0.957	44.130	0.030	0.030	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.011	-0.010	47.331	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.015	-0.004	46.501	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.961	-0.964	48.572	-0.022	-0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)