FMO DATABASE

FMODB ID: 538LZ

Calculation Name: 2I3T-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I3T

Chain ID: B

ChEMBL ID:

UniProt ID: P26449

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	OptHSide
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	35
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-134946.271531
FMO2-HF: Nuclear repulsion	119664.66874
FMO2-HF: Total energy	-15281.602791
FMO2-MP2: Total energy	-15324.322624

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:353:MET)

Summations of interaction energy for fragment #1(B:353: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.
-1.296	-0.048	0.008	-0.613	-0.644	0.003

Interaction energy analysis for fragmet #1(B:353:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.020

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	355	PRO	0	0.034	0.033	3.556	-1.672	-0.424	0.008	-0.613	-0.644	0.003
4	B	356	GLU	-1	-0.916	-0.964	6.541	0.375	0.375	0.000	0.000	0.000	0.000
5	B	357	LYS	1	0.919	0.961	7.834	-0.128	-0.128	0.000	0.000	0.000	0.000
6	B	358	ILE	0	0.039	0.017	11.468	0.065	0.065	0.000	0.000	0.000	0.000
7	B	359	ASP	-1	-0.962	-0.967	14.070	0.099	0.099	0.000	0.000	0.000	0.000
8	B	360	CYS	0	-0.015	-0.007	17.137	-0.004	-0.004	0.000	0.000	0.000	0.000
9	B	361	ASN	0	0.002	-0.005	18.910	-0.015	-0.015	0.000	0.000	0.000	0.000
10	B	362	PHE	0	0.098	0.023	16.422	0.000	0.000	0.000	0.000	0.000	0.000
11	B	363	LYS	1	0.930	0.974	21.470	0.022	0.022	0.000	0.000	0.000	0.000
12	B	364	LEU	0	-0.053	-0.020	24.255	0.003	0.003	0.000	0.000	0.000	0.000
13	B	365	ILE	0	0.015	0.013	20.897	0.002	0.002	0.000	0.000	0.000	0.000
14	B	366	TYR	0	-0.042	-0.013	20.876	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	367	CYS	0	-0.044	-0.028	25.747	0.003	0.003	0.000	0.000	0.000	0.000
16	B	368	GLU	-1	-1.015	-0.996	28.515	-0.016	-0.016	0.000	0.000	0.000	0.000
17	B	377	LEU	0	-0.043	-0.037	28.888	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	378	GLU	-1	-0.872	-0.924	24.172	-0.026	-0.026	0.000	0.000	0.000	0.000
19	B	379	PHE	0	-0.049	-0.013	27.394	0.003	0.003	0.000	0.000	0.000	0.000
20	B	380	SER	0	0.002	-0.030	26.751	0.001	0.001	0.000	0.000	0.000	0.000
21	B	381	LEU	0	0.049	0.002	23.030	0.000	0.000	0.000	0.000	0.000	0.000
22	B	382	GLU	-1	-0.857	-0.944	27.248	0.024	0.024	0.000	0.000	0.000	0.000
23	B	383	GLU	-1	-0.795	-0.840	30.508	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	384	VAL	0	0.026	0.020	27.462	0.000	0.000	0.000	0.000	0.000	0.000
25	B	385	LEU	0	-0.042	-0.002	30.653	0.001	0.001	0.000	0.000	0.000	0.000
26	B	386	ALA	0	0.003	-0.015	32.305	0.000	0.000	0.000	0.000	0.000	0.000
27	B	387	ILE	0	0.012	0.002	32.842	0.000	0.000	0.000	0.000	0.000	0.000
28	B	388	SER	0	-0.103	-0.060	32.291	0.000	0.000	0.000	0.000	0.000	0.000
29	B	389	ARG	1	0.907	0.956	34.775	-0.022	-0.022	0.000	0.000	0.000	0.000
30	B	390	ASN	0	-0.057	-0.023	38.183	0.000	0.000	0.000	0.000	0.000	0.000
31	B	391	VAL	0	0.014	-0.006	39.076	0.000	0.000	0.000	0.000	0.000	0.000
32	B	392	TYR	0	-0.064	-0.034	34.289	0.000	0.000	0.000	0.000	0.000	0.000
33	B	393	LYS	1	0.938	0.965	38.822	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	394	ARG	1	0.955	0.966	42.176	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	395	VAL	0	0.055	0.054	45.651	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:353:MET)