FMO DATABASE

FMODB ID: R8NG8

Calculation Name: 2P58-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P58

Chain ID: A

ChEMBL ID:

UniProt ID: O68690

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:

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	54
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-264735.010085
FMO2-HF: Nuclear repulsion	242608.495071
FMO2-HF: Total energy	-22126.515015
FMO2-MP2: Total energy	-22188.73411

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:10:ASN)

Summations of interaction energy for fragment #1(A:10:ASN)

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.
-17.025	-11.76	5.67	-4.395	-6.542	0.011

Interaction energy analysis for fragmet #1(A:10:ASN)

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 : 0.023

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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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	12	GLU	-1	-0.818	-0.884	2.059	-7.993	-6.093	4.610	-2.721	-3.790	0.024
4	A	13	THR	0	0.001	-0.010	2.587	-7.822	-4.835	1.059	-1.563	-2.484	-0.013
5	A	14	VAL	0	0.044	0.030	3.978	0.154	0.532	0.001	-0.111	-0.268	0.000
6	A	15	ARG	1	0.891	0.941	6.165	-1.481	-1.481	0.000	0.000	0.000	0.000
7	A	16	SER	0	-0.011	-0.001	7.217	-0.265	-0.265	0.000	0.000	0.000	0.000
8	A	17	ILE	0	0.032	0.006	7.218	0.015	0.015	0.000	0.000	0.000	0.000
9	A	18	THR	0	-0.002	-0.011	9.962	0.066	0.066	0.000	0.000	0.000	0.000
10	A	19	MET	0	-0.014	-0.014	11.794	0.084	0.084	0.000	0.000	0.000	0.000
11	A	20	GLN	0	-0.023	-0.006	12.385	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	21	LEU	0	0.002	0.000	13.228	0.020	0.020	0.000	0.000	0.000	0.000
13	A	22	GLU	-1	-0.827	-0.926	16.027	0.086	0.086	0.000	0.000	0.000	0.000
14	A	23	MET	0	-0.056	-0.016	15.323	0.020	0.020	0.000	0.000	0.000	0.000
15	A	24	ALA	0	-0.009	0.005	18.556	0.002	0.002	0.000	0.000	0.000	0.000
16	A	25	LEU	0	0.006	0.006	20.257	0.008	0.008	0.000	0.000	0.000	0.000
17	A	26	THR	0	-0.036	-0.033	21.449	0.019	0.019	0.000	0.000	0.000	0.000
18	A	27	LYS	1	0.852	0.915	23.028	0.116	0.116	0.000	0.000	0.000	0.000
19	A	28	LEU	0	-0.007	0.023	24.481	0.008	0.008	0.000	0.000	0.000	0.000
20	A	29	LYS	1	0.867	0.909	24.801	0.019	0.019	0.000	0.000	0.000	0.000
21	A	30	LYS	1	0.930	0.974	25.997	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	31	ASP	-1	-0.805	-0.885	27.714	-0.076	-0.076	0.000	0.000	0.000	0.000
23	A	32	MET	0	-0.014	-0.007	29.883	0.001	0.001	0.000	0.000	0.000	0.000
24	A	33	MET	0	-0.019	0.005	32.488	0.004	0.004	0.000	0.000	0.000	0.000
25	A	34	ARG	1	0.812	0.903	30.358	0.056	0.056	0.000	0.000	0.000	0.000
26	A	35	GLY	0	0.033	0.040	36.540	0.001	0.001	0.000	0.000	0.000	0.000
27	A	36	GLY	0	0.006	-0.017	37.085	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	37	ASP	-1	-0.800	-0.898	38.583	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	38	ALA	0	0.042	0.011	38.149	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.921	0.963	37.068	0.057	0.057	0.000	0.000	0.000	0.000
31	A	40	GLN	0	0.006	0.005	32.109	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	41	TYR	0	0.007	-0.012	33.210	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	42	GLN	0	-0.042	-0.019	32.816	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	43	VAL	0	-0.019	-0.003	29.560	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	44	TRP	0	0.063	0.021	28.627	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	45	GLN	0	0.037	0.033	28.047	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	46	ARG	1	0.859	0.913	27.486	0.078	0.078	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.893	-0.946	23.865	-0.138	-0.138	0.000	0.000	0.000	0.000
39	A	48	SER	0	0.027	-0.014	23.293	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.804	0.910	23.371	0.062	0.062	0.000	0.000	0.000	0.000
41	A	50	ALA	0	0.042	0.034	21.517	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	51	LEU	0	0.018	0.007	18.641	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	52	GLU	-1	-0.757	-0.870	18.367	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	53	SER	0	-0.052	-0.036	19.307	0.018	0.018	0.000	0.000	0.000	0.000
45	A	54	ALA	0	-0.004	0.000	15.151	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	55	ILE	0	-0.022	-0.007	14.503	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	56	ALA	0	0.015	0.014	14.874	0.010	0.010	0.000	0.000	0.000	0.000
48	A	57	ILE	0	-0.003	-0.005	13.361	0.016	0.016	0.000	0.000	0.000	0.000
49	A	58	ILE	0	-0.007	-0.003	9.065	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	59	HIS	0	-0.001	-0.010	11.299	0.033	0.033	0.000	0.000	0.000	0.000
51	A	60	TYR	0	-0.053	-0.038	13.630	0.054	0.054	0.000	0.000	0.000	0.000
52	A	61	VAL	0	-0.044	-0.008	10.164	0.032	0.032	0.000	0.000	0.000	0.000
53	A	62	ALA	0	-0.043	-0.020	6.894	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.040	0.001	8.515	0.168	0.168	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASN)