FMO DATABASE

FMODB ID: Q5G4Y

Calculation Name: 1GJS-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GJS

Chain ID: A

ChEMBL ID:

UniProt ID: P19909

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	65
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-306671.159331
FMO2-HF: Nuclear repulsion	282041.062581
FMO2-HF: Total energy	-24630.09675
FMO2-MP2: Total energy	-24702.702698

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-51.749	-50.282	0.002	-0.664	-0.804	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.884 / q_NPA : 0.928

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	3	ALA	0	0.021	0.011	3.740	-6.220	-4.753	0.002	-0.664	-0.804	0.001
4	A	4	ILE	0	0.030	0.032	6.244	4.199	4.199	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.017	-0.005	8.329	-2.127	-2.127	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.005	-0.010	9.691	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.010	0.026	11.432	0.660	0.660	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.004	-0.017	11.472	0.848	0.848	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.062	0.024	15.257	0.606	0.606	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.077	-0.024	10.959	-0.720	-0.720	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.001	-0.024	14.132	-0.203	-0.203	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.861	-0.923	14.723	-15.972	-15.972	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.974	-0.983	16.697	-14.534	-14.534	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.077	-0.029	19.147	0.612	0.612	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.035	0.019	18.825	-0.195	-0.195	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.891	-0.971	22.138	-11.814	-11.814	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.019	-0.009	24.049	0.493	0.493	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.062	-0.035	25.790	0.562	0.562	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.027	0.035	27.599	0.228	0.228	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.008	-0.004	27.298	0.427	0.427	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.001	0.004	30.506	0.334	0.334	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.892	-0.946	32.386	-8.734	-8.734	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.030	0.010	33.191	0.304	0.304	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.836	0.913	32.173	9.539	9.539	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.018	-0.006	36.414	0.289	0.289	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.035	-0.030	36.750	0.300	0.300	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.021	0.017	38.851	0.190	0.190	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.011	-0.018	40.417	0.355	0.355	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.945	0.976	42.334	7.187	7.187	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.881	-0.943	44.137	-6.557	-6.557	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.025	-0.005	43.182	0.159	0.159	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.794	-0.878	46.781	-6.458	-6.458	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.846	0.935	48.424	6.322	6.322	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.028	-0.024	47.767	0.180	0.180	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.011	0.019	51.234	0.113	0.113	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.023	-0.004	48.131	0.083	0.083	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.012	-0.008	49.011	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.854	-0.949	47.159	-6.550	-6.550	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.007	-0.002	44.340	-0.193	-0.193	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.060	0.023	43.999	-0.225	-0.225	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.841	0.905	42.200	6.515	6.515	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.030	-0.015	40.747	-0.304	-0.304	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.009	0.006	39.105	-0.224	-0.224	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.023	0.014	37.561	-0.271	-0.271	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.015	-0.013	36.283	-0.451	-0.451	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.052	-0.025	34.855	-0.408	-0.408	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.009	0.017	33.801	-0.231	-0.231	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.936	0.948	27.755	10.396	10.396	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.046	0.027	27.361	-0.365	-0.365	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.051	0.022	29.497	0.361	0.361	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.906	-0.949	29.455	-10.107	-10.107	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.013	0.009	32.496	0.286	0.286	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.044	-0.029	33.477	0.271	0.271	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.855	0.911	35.494	8.157	8.157	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.046	0.018	36.727	0.226	0.226	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.007	-0.003	38.293	0.204	0.204	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.013	-0.010	40.234	0.205	0.205	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.839	-0.904	40.325	-7.541	-7.541	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.936	-0.968	42.139	-7.002	-7.002	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.067	-0.035	43.544	0.178	0.178	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.027	-0.020	45.320	0.154	0.154	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.000	0.009	46.920	0.139	0.139	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.073	-0.034	48.650	0.135	0.135	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.119	-0.057	50.213	0.129	0.129	0.000	0.000	0.000	0.000
65	A	65	PRO	-1	-0.942	-0.953	52.730	-5.657	-5.657	0.000	0.000	0.000	0.000

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