FMO DATABASE

FMODB ID: VV661

Calculation Name: 1I2T-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1I2T

Chain ID: A

ChEMBL ID:

UniProt ID: O95071

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	61
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-333673.353924
FMO2-HF: Nuclear repulsion	309841.209829
FMO2-HF: Total energy	-23832.144095
FMO2-MP2: Total energy	-23900.75659

3D Structure Molmil

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:1009:HIS)

Summations of interaction energy for fragment #1(A:1009:HIS)

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.
-46.276	-44.548	15.63	-7.653	-9.701	-0.062

Interaction energy analysis for fragmet #1(A:1009:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.897

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

Sort

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	1011	GLN	0	0.113	0.078	1.792	-28.825	-30.731	12.688	-6.050	-4.731	-0.066
4	A	1012	ALA	0	0.090	0.047	3.296	7.761	8.397	0.013	-0.184	-0.464	-0.001
5	A	1013	LEU	0	-0.045	-0.031	2.326	4.877	6.798	2.101	-0.985	-3.037	0.006
6	A	1014	GLY	0	0.062	0.029	5.990	4.539	4.624	-0.001	-0.003	-0.080	0.000
33	A	1041	PRO	0	0.020	-0.014	4.490	-0.218	-0.047	-0.001	-0.020	-0.150	0.000
37	A	1045	LEU	0	-0.028	-0.016	2.342	-1.778	-0.957	0.830	-0.411	-1.239	-0.001
7	A	1015	GLU	-1	-0.943	-0.979	7.186	-33.087	-33.087	0.000	0.000	0.000	0.000
8	A	1016	ARG	1	0.886	0.943	8.262	26.956	26.956	0.000	0.000	0.000	0.000
9	A	1017	LEU	0	0.023	0.015	9.350	2.001	2.001	0.000	0.000	0.000	0.000
10	A	1018	TYR	0	-0.002	0.009	11.680	1.648	1.648	0.000	0.000	0.000	0.000
11	A	1019	PRO	0	-0.014	-0.013	13.522	1.403	1.403	0.000	0.000	0.000	0.000
12	A	1020	ARG	1	0.778	0.863	11.048	20.949	20.949	0.000	0.000	0.000	0.000
13	A	1021	VAL	0	0.048	0.013	14.732	0.901	0.901	0.000	0.000	0.000	0.000
14	A	1022	GLN	0	-0.011	-0.012	17.437	0.858	0.858	0.000	0.000	0.000	0.000
15	A	1023	ALA	0	-0.037	-0.017	19.507	0.742	0.742	0.000	0.000	0.000	0.000
16	A	1024	MET	0	-0.071	0.001	17.180	0.535	0.535	0.000	0.000	0.000	0.000
17	A	1025	GLN	0	0.048	0.018	21.478	0.765	0.765	0.000	0.000	0.000	0.000
18	A	1026	PRO	0	0.005	0.001	22.881	-0.363	-0.363	0.000	0.000	0.000	0.000
19	A	1027	ALA	0	-0.043	-0.020	23.521	-0.273	-0.273	0.000	0.000	0.000	0.000
20	A	1028	PHE	0	0.058	0.024	23.198	0.039	0.039	0.000	0.000	0.000	0.000
21	A	1029	ALA	0	0.028	0.037	19.214	-0.680	-0.680	0.000	0.000	0.000	0.000
22	A	1030	SER	0	-0.008	0.002	17.067	-1.357	-1.357	0.000	0.000	0.000	0.000
23	A	1031	LYS	1	0.949	0.966	17.141	13.900	13.900	0.000	0.000	0.000	0.000
24	A	1032	ILE	0	0.060	0.027	17.546	-0.529	-0.529	0.000	0.000	0.000	0.000
25	A	1033	THR	0	-0.019	-0.039	12.575	-1.047	-1.047	0.000	0.000	0.000	0.000
26	A	1034	GLY	0	-0.009	-0.010	13.384	-1.685	-1.685	0.000	0.000	0.000	0.000
27	A	1035	MET	0	0.050	0.049	13.957	-0.673	-0.673	0.000	0.000	0.000	0.000
28	A	1036	LEU	0	0.009	0.003	12.616	-0.588	-0.588	0.000	0.000	0.000	0.000
29	A	1037	LEU	0	-0.075	-0.036	8.177	-2.300	-2.300	0.000	0.000	0.000	0.000
30	A	1038	GLU	-1	-0.894	-0.927	9.929	-20.646	-20.646	0.000	0.000	0.000	0.000
31	A	1039	LEU	0	-0.033	0.016	11.493	0.087	0.087	0.000	0.000	0.000	0.000
32	A	1040	SER	0	0.031	0.007	9.678	-2.663	-2.663	0.000	0.000	0.000	0.000
34	A	1042	ALA	0	0.027	0.011	6.032	-1.188	-1.188	0.000	0.000	0.000	0.000
35	A	1043	GLN	0	0.071	0.048	7.715	1.274	1.274	0.000	0.000	0.000	0.000
36	A	1044	LEU	0	0.047	0.025	6.583	0.091	0.091	0.000	0.000	0.000	0.000
38	A	1046	LEU	0	-0.002	0.006	6.384	1.431	1.431	0.000	0.000	0.000	0.000
39	A	1047	LEU	0	-0.010	-0.001	10.019	1.253	1.253	0.000	0.000	0.000	0.000
40	A	1048	LEU	0	-0.033	-0.016	5.854	0.618	0.618	0.000	0.000	0.000	0.000
41	A	1049	ALA	0	-0.011	0.004	9.137	1.013	1.013	0.000	0.000	0.000	0.000
42	A	1050	SER	0	0.003	0.010	10.480	1.453	1.453	0.000	0.000	0.000	0.000
43	A	1051	GLU	-1	-0.742	-0.868	13.945	-17.295	-17.295	0.000	0.000	0.000	0.000
44	A	1052	ASP	-1	-0.831	-0.894	15.947	-13.111	-13.111	0.000	0.000	0.000	0.000
45	A	1053	SER	0	-0.042	-0.029	14.369	0.644	0.644	0.000	0.000	0.000	0.000
46	A	1054	LEU	0	-0.052	-0.025	13.090	-0.206	-0.206	0.000	0.000	0.000	0.000
47	A	1055	ARG	1	0.875	0.911	15.404	13.521	13.521	0.000	0.000	0.000	0.000
48	A	1056	ALA	0	0.031	0.019	19.105	0.269	0.269	0.000	0.000	0.000	0.000
49	A	1057	ARG	1	0.890	0.938	14.482	17.413	17.413	0.000	0.000	0.000	0.000
50	A	1058	VAL	0	-0.037	-0.015	16.815	-0.183	-0.183	0.000	0.000	0.000	0.000
51	A	1059	ASP	-1	-0.839	-0.928	19.251	-12.210	-12.210	0.000	0.000	0.000	0.000
52	A	1060	GLU	-1	-0.951	-0.970	20.075	-14.105	-14.105	0.000	0.000	0.000	0.000
53	A	1061	ALA	0	-0.030	-0.032	19.368	0.242	0.242	0.000	0.000	0.000	0.000
54	A	1062	MET	0	-0.014	0.000	21.513	0.055	0.055	0.000	0.000	0.000	0.000
55	A	1063	GLU	-1	-0.891	-0.953	24.438	-10.192	-10.192	0.000	0.000	0.000	0.000
56	A	1064	LEU	0	-0.061	-0.031	22.175	0.263	0.263	0.000	0.000	0.000	0.000
57	A	1065	ILE	0	-0.091	-0.052	22.169	0.040	0.040	0.000	0.000	0.000	0.000
58	A	1066	ILE	0	-0.042	-0.023	26.109	0.301	0.301	0.000	0.000	0.000	0.000
59	A	1067	ALA	0	-0.010	-0.007	29.173	0.311	0.311	0.000	0.000	0.000	0.000
60	A	1068	HIS	0	-0.108	-0.046	27.363	0.054	0.054	0.000	0.000	0.000	0.000
61	A	1069	GLY	-1	-0.948	-0.952	29.461	-9.281	-9.281	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1009:HIS)