FMO DATABASE

FMODB ID: Q1J2Y

Calculation Name: 2FO1-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FO1

Chain ID: D

ChEMBL ID:

UniProt ID: Q09260

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	OptH
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	63
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-272471.733831
FMO2-HF: Nuclear repulsion	246330.768245
FMO2-HF: Total energy	-26140.965586
FMO2-MP2: Total energy	-26217.831891

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(D:52:GLU)

Summations of interaction energy for fragment #1(D:52:GLU)

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.
14.378	15.993	0.025	-0.586	-1.054	0.004

Interaction energy analysis for fragmet #1(D:52:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.991 / q_NPA : -1.001

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	D	54	GLU	-1	-0.874	-0.951	3.455	20.742	22.357	0.025	-0.586	-1.054	0.004
4	D	55	PRO	0	-0.150	-0.076	5.637	0.443	0.443	0.000	0.000	0.000	0.000
5	D	56	THR	0	0.038	0.019	8.543	1.252	1.252	0.000	0.000	0.000	0.000
6	D	57	ILE	0	-0.042	-0.007	11.231	-1.088	-1.088	0.000	0.000	0.000	0.000
7	D	58	GLY	0	0.072	0.029	13.880	0.754	0.754	0.000	0.000	0.000	0.000
8	D	59	ASP	-1	-0.824	-0.931	14.884	13.394	13.394	0.000	0.000	0.000	0.000
9	D	60	LEU	0	-0.011	0.004	17.758	-0.675	-0.675	0.000	0.000	0.000	0.000
10	D	61	ASN	0	-0.031	-0.013	20.434	-0.998	-0.998	0.000	0.000	0.000	0.000
11	D	62	ALA	0	0.043	0.052	20.864	-0.578	-0.578	0.000	0.000	0.000	0.000
12	D	63	PHE	0	0.036	0.000	21.547	-0.526	-0.526	0.000	0.000	0.000	0.000
13	D	64	HIS	1	0.881	0.931	23.440	-12.525	-12.525	0.000	0.000	0.000	0.000
14	D	65	SER	0	0.008	0.016	25.594	-0.449	-0.449	0.000	0.000	0.000	0.000
15	D	66	GLY	0	0.034	0.006	26.477	-0.369	-0.369	0.000	0.000	0.000	0.000
16	D	67	GLU	-1	-0.957	-1.003	27.122	10.236	10.236	0.000	0.000	0.000	0.000
17	D	68	GLU	-1	-0.962	-0.960	29.404	8.815	8.815	0.000	0.000	0.000	0.000
18	D	69	LEU	0	-0.006	-0.014	29.692	-0.391	-0.391	0.000	0.000	0.000	0.000
19	D	70	HIS	0	0.016	0.012	28.687	-0.597	-0.597	0.000	0.000	0.000	0.000
20	D	71	ARG	1	0.985	0.996	33.401	-8.622	-8.622	0.000	0.000	0.000	0.000
21	D	72	GLN	0	-0.059	-0.033	35.134	-0.462	-0.462	0.000	0.000	0.000	0.000
22	D	73	ARG	1	0.948	0.969	34.773	-8.795	-8.795	0.000	0.000	0.000	0.000
23	D	74	SER	0	-0.018	0.008	37.480	-0.305	-0.305	0.000	0.000	0.000	0.000
24	D	75	GLU	-1	-0.863	-0.941	39.197	7.143	7.143	0.000	0.000	0.000	0.000
25	D	76	LEU	0	-0.054	-0.009	41.296	-0.199	-0.199	0.000	0.000	0.000	0.000
26	D	77	ALA	0	-0.011	-0.023	41.788	-0.199	-0.199	0.000	0.000	0.000	0.000
27	D	78	ARG	1	0.907	0.958	40.308	-7.610	-7.610	0.000	0.000	0.000	0.000
28	D	79	ALA	0	0.020	0.021	44.978	-0.182	-0.182	0.000	0.000	0.000	0.000
29	D	80	ASN	0	-0.017	-0.026	45.573	-0.008	-0.008	0.000	0.000	0.000	0.000
30	D	81	TYR	0	0.010	0.003	47.248	-0.155	-0.155	0.000	0.000	0.000	0.000
31	D	82	GLU	-1	-0.875	-0.950	49.100	5.938	5.938	0.000	0.000	0.000	0.000
32	D	83	LYS	1	0.920	0.979	51.073	-6.226	-6.226	0.000	0.000	0.000	0.000
33	D	84	ALA	0	-0.006	-0.007	52.829	-0.109	-0.109	0.000	0.000	0.000	0.000
34	D	85	ARG	1	0.979	1.016	51.962	-6.035	-6.035	0.000	0.000	0.000	0.000
35	D	86	PRO	0	-0.013	-0.042	54.422	-0.046	-0.046	0.000	0.000	0.000	0.000
36	D	87	GLU	-1	-0.879	-0.950	57.077	5.483	5.483	0.000	0.000	0.000	0.000
37	D	88	MET	0	-0.027	-0.007	53.515	-0.018	-0.018	0.000	0.000	0.000	0.000
38	D	89	ILE	0	-0.055	-0.023	56.492	-0.065	-0.065	0.000	0.000	0.000	0.000
39	D	90	ALA	0	0.016	0.032	58.551	-0.096	-0.096	0.000	0.000	0.000	0.000
40	D	91	ASN	0	0.039	0.006	58.708	-0.135	-0.135	0.000	0.000	0.000	0.000
41	D	92	GLN	0	-0.026	0.000	57.706	-0.096	-0.096	0.000	0.000	0.000	0.000
42	D	93	ARG	1	0.937	0.948	60.592	-5.095	-5.095	0.000	0.000	0.000	0.000
43	D	94	ALA	0	0.016	0.019	63.228	-0.071	-0.071	0.000	0.000	0.000	0.000
44	D	95	VAL	0	0.045	0.026	62.649	-0.070	-0.070	0.000	0.000	0.000	0.000
45	D	96	THR	0	-0.036	-0.017	61.801	-0.041	-0.041	0.000	0.000	0.000	0.000
46	D	97	ALA	0	-0.026	-0.021	64.079	-0.029	-0.029	0.000	0.000	0.000	0.000
47	D	98	HIS	0	-0.026	-0.004	67.457	-0.086	-0.086	0.000	0.000	0.000	0.000
48	D	99	LEU	0	0.014	-0.006	65.464	-0.060	-0.060	0.000	0.000	0.000	0.000
49	D	100	PHE	0	0.031	0.019	68.864	-0.044	-0.044	0.000	0.000	0.000	0.000
50	D	101	ASN	0	-0.006	0.001	70.605	-0.002	-0.002	0.000	0.000	0.000	0.000
51	D	102	ARG	1	0.978	1.004	70.370	-4.602	-4.602	0.000	0.000	0.000	0.000
52	D	103	TYR	0	-0.066	-0.039	71.420	-0.014	-0.014	0.000	0.000	0.000	0.000
53	D	104	THR	0	0.020	-0.023	73.320	-0.046	-0.046	0.000	0.000	0.000	0.000
54	D	105	GLU	-1	-0.911	-0.951	76.342	4.136	4.136	0.000	0.000	0.000	0.000
55	D	106	ASP	-1	-0.974	-0.988	75.494	4.228	4.228	0.000	0.000	0.000	0.000
56	D	107	GLU	-1	-0.922	-0.954	75.963	4.261	4.261	0.000	0.000	0.000	0.000
57	D	108	GLU	-1	-0.969	-0.990	78.005	3.897	3.897	0.000	0.000	0.000	0.000
58	D	109	ARG	1	0.960	0.985	80.886	-3.973	-3.973	0.000	0.000	0.000	0.000
59	D	110	LYS	1	0.954	0.980	75.616	-4.318	-4.318	0.000	0.000	0.000	0.000
60	D	111	ARG	1	0.892	0.950	78.745	-4.075	-4.075	0.000	0.000	0.000	0.000
61	D	112	VAL	0	-0.056	-0.020	84.633	-0.048	-0.048	0.000	0.000	0.000	0.000
62	D	113	GLU	-1	-1.025	-1.002	84.497	3.817	3.817	0.000	0.000	0.000	0.000
63	D	114	GLN	0	-0.059	-0.014	84.570	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:52:GLU)