FMO DATABASE

FMODB ID: G5YR1

Calculation Name: 2OG0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OG0

Chain ID: B

ChEMBL ID:

UniProt ID: P03699

Base Structure: X-ray

Registration Date: 2023-09-22

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	52
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-305307.640039
FMO2-HF: Nuclear repulsion	283181.513137
FMO2-HF: Total energy	-22126.126902
FMO2-MP2: Total energy	-22191.851335

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-11.768	-6.884	4.565	-4.446	-5.002	-0.03

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.024

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	B	3	LEU	0	-0.013	0.011	3.064	-3.544	-0.199	0.167	-1.675	-1.836	0.001
4	B	4	THR	0	0.037	0.014	5.628	0.753	0.753	0.000	0.000	0.000	0.000
5	B	5	LEU	0	0.000	0.000	8.950	-0.061	-0.061	0.000	0.000	0.000	0.000
6	B	6	GLN	0	0.010	-0.022	12.201	0.034	0.034	0.000	0.000	0.000	0.000
7	B	7	GLU	-1	-0.803	-0.890	6.313	-2.950	-2.950	0.000	0.000	0.000	0.000
8	B	8	TRP	0	0.005	-0.010	9.009	0.194	0.194	0.000	0.000	0.000	0.000
9	B	9	ASN	0	-0.006	-0.019	10.627	0.181	0.181	0.000	0.000	0.000	0.000
10	B	10	ALA	0	-0.034	-0.021	12.815	0.093	0.093	0.000	0.000	0.000	0.000
11	B	11	ARG	1	0.822	0.900	4.946	3.697	3.697	0.000	0.000	0.000	0.000
12	B	12	GLN	0	-0.061	-0.017	12.167	0.194	0.194	0.000	0.000	0.000	0.000
13	B	13	ARG	1	0.988	0.986	15.097	0.463	0.463	0.000	0.000	0.000	0.000
14	B	14	ARG	1	0.907	0.943	18.207	0.438	0.438	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.061	0.058	17.129	0.022	0.022	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.857	0.925	19.007	0.467	0.467	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.052	0.020	20.046	-0.032	-0.032	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.095	0.029	16.360	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	19	GLU	-1	-0.719	-0.810	19.318	-0.334	-0.334	0.000	0.000	0.000	0.000
20	B	20	THR	0	-0.033	-0.009	21.864	0.021	0.021	0.000	0.000	0.000	0.000
21	B	21	VAL	0	0.036	0.031	15.542	0.017	0.017	0.000	0.000	0.000	0.000
22	B	22	ARG	1	0.926	0.953	18.550	0.423	0.423	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.820	0.911	19.626	0.309	0.309	0.000	0.000	0.000	0.000
24	B	24	TRP	0	0.095	0.036	17.832	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	25	VAL	0	0.026	0.014	15.961	0.009	0.009	0.000	0.000	0.000	0.000
26	B	26	ARG	1	0.802	0.874	18.707	0.344	0.344	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.871	-0.943	22.299	-0.302	-0.302	0.000	0.000	0.000	0.000
28	B	28	SER	0	-0.014	0.002	19.561	0.023	0.023	0.000	0.000	0.000	0.000
29	B	29	ARG	1	0.777	0.881	19.604	0.317	0.317	0.000	0.000	0.000	0.000
30	B	30	ILE	0	-0.060	-0.031	13.205	-0.035	-0.035	0.000	0.000	0.000	0.000
31	B	31	PHE	0	0.029	0.030	13.974	0.061	0.061	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.062	0.016	9.640	-0.098	-0.098	0.000	0.000	0.000	0.000
33	B	33	PRO	0	0.007	0.000	12.023	-0.130	-0.130	0.000	0.000	0.000	0.000
34	B	34	PRO	0	-0.047	-0.014	11.306	0.028	0.028	0.000	0.000	0.000	0.000
35	B	35	VAL	0	0.055	0.045	9.855	0.113	0.113	0.000	0.000	0.000	0.000
36	B	36	LYS	1	0.870	0.917	12.437	0.161	0.161	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.867	-0.912	10.334	-0.032	-0.032	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.080	0.041	12.835	-0.063	-0.063	0.000	0.000	0.000	0.000
39	B	39	ARG	1	0.757	0.844	13.928	0.432	0.432	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.884	-0.920	11.663	-0.657	-0.657	0.000	0.000	0.000	0.000
41	B	41	TYR	0	-0.031	-0.019	12.761	0.060	0.060	0.000	0.000	0.000	0.000
42	B	42	LEU	0	0.017	0.013	7.065	-0.161	-0.161	0.000	0.000	0.000	0.000
43	B	43	PHE	0	0.000	-0.015	8.520	0.321	0.321	0.000	0.000	0.000	0.000
44	B	44	HIS	0	0.080	0.036	5.214	-0.808	-0.808	0.000	0.000	0.000	0.000
45	B	45	GLU	-1	-0.797	-0.888	2.071	-13.072	-11.682	4.399	-2.758	-3.031	-0.031
46	B	46	SER	0	-0.017	-0.007	4.744	0.637	0.786	-0.001	-0.013	-0.135	0.000
47	B	47	ALA	0	-0.028	-0.005	7.111	0.467	0.467	0.000	0.000	0.000	0.000
48	B	48	VAL	0	0.019	0.016	9.579	-0.080	-0.080	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.851	0.929	13.048	0.568	0.568	0.000	0.000	0.000	0.000
50	B	50	VAL	0	-0.010	0.000	16.508	0.020	0.020	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.849	-0.925	19.218	-0.279	-0.279	0.000	0.000	0.000	0.000
52	B	52	LEU	0	0.003	0.017	21.328	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)