FMO DATABASE

FMODB ID: M8ZVZ

Calculation Name: 4LJM-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4LJM

Chain ID: A

ChEMBL ID:

UniProt ID: O95319

Base Structure: X-ray

Registration Date: 2025-10-04

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	81
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-529202.267124
FMO2-HF: Nuclear repulsion	496989.872034
FMO2-HF: Total energy	-32212.39509
FMO2-MP2: Total energy	-32304.258694

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:401:GLY)

Summations of interaction energy for fragment #1(A:401:GLY)

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.
-61.886	-56.599	9.402	-8.542	-6.149	-0.06

Interaction energy analysis for fragmet #1(A:401:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.926

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	A	403	GLU	-1	-0.944	-0.952	3.855	-35.991	-35.385	-0.003	-0.254	-0.349	0.000
5	A	405	ALA	0	-0.018	-0.025	3.790	4.143	4.239	0.000	-0.017	-0.080	0.000
6	A	406	ASN	0	-0.034	-0.009	2.750	-21.937	-19.162	0.211	-1.590	-1.396	-0.017
32	A	432	ILE	0	-0.003	-0.005	2.161	-0.571	-1.241	3.428	-1.943	-0.815	-0.011
33	A	433	SER	0	-0.019	-0.017	3.629	-6.889	-6.524	0.000	-0.193	-0.173	-0.001
50	A	450	PHE	0	-0.061	-0.016	4.166	2.131	2.179	-0.001	-0.005	-0.042	0.000
52	A	452	SER	0	-0.059	-0.035	1.953	-16.162	-15.473	5.668	-3.831	-2.526	-0.025
53	A	453	TYR	0	0.000	-0.016	3.920	4.198	4.337	-0.001	-0.020	-0.118	0.000
54	A	454	ASP	-1	-0.831	-0.919	3.052	-46.952	-45.685	0.101	-0.687	-0.681	-0.006
55	A	455	ASN	0	-0.025	-0.027	5.377	2.722	2.694	-0.001	-0.002	0.031	0.000
4	A	404	GLY	0	0.028	0.014	6.860	2.846	2.846	0.000	0.000	0.000	0.000
7	A	407	LEU	0	0.014	0.010	5.742	5.641	5.641	0.000	0.000	0.000	0.000
8	A	408	PHE	0	-0.016	-0.005	8.482	-2.612	-2.612	0.000	0.000	0.000	0.000
9	A	409	ILE	0	0.016	0.011	11.147	1.556	1.556	0.000	0.000	0.000	0.000
10	A	410	TYR	0	-0.032	-0.042	13.940	0.191	0.191	0.000	0.000	0.000	0.000
11	A	411	HIS	0	-0.069	-0.048	17.287	0.317	0.317	0.000	0.000	0.000	0.000
12	A	412	LEU	0	0.045	0.037	15.220	0.467	0.467	0.000	0.000	0.000	0.000
13	A	413	PRO	0	0.042	0.017	19.690	0.624	0.624	0.000	0.000	0.000	0.000
14	A	414	GLN	0	-0.008	-0.013	21.114	-0.784	-0.784	0.000	0.000	0.000	0.000
15	A	415	GLU	-1	-0.910	-0.971	22.497	-12.794	-12.794	0.000	0.000	0.000	0.000
16	A	416	PHE	0	-0.023	-0.008	17.900	-0.183	-0.183	0.000	0.000	0.000	0.000
17	A	417	GLY	0	0.036	0.007	16.904	-0.154	-0.154	0.000	0.000	0.000	0.000
18	A	418	ASP	-1	-0.856	-0.947	11.995	-23.588	-23.588	0.000	0.000	0.000	0.000
19	A	419	GLN	0	0.036	-0.001	12.725	-0.794	-0.794	0.000	0.000	0.000	0.000
20	A	420	ASP	-1	-0.819	-0.888	14.873	-16.577	-16.577	0.000	0.000	0.000	0.000
21	A	421	ILE	0	-0.030	-0.022	11.512	0.124	0.124	0.000	0.000	0.000	0.000
22	A	422	LEU	0	-0.019	-0.002	9.591	-0.759	-0.759	0.000	0.000	0.000	0.000
23	A	423	GLN	0	0.001	-0.011	12.337	0.099	0.099	0.000	0.000	0.000	0.000
24	A	424	MET	0	-0.043	-0.001	15.570	0.680	0.680	0.000	0.000	0.000	0.000
25	A	425	PHE	0	0.002	-0.011	11.046	0.473	0.473	0.000	0.000	0.000	0.000
26	A	426	MET	0	0.047	0.056	10.927	-0.964	-0.964	0.000	0.000	0.000	0.000
27	A	427	PRO	0	-0.038	-0.004	13.087	0.183	0.183	0.000	0.000	0.000	0.000
28	A	428	PHE	0	-0.006	0.006	12.459	0.851	0.851	0.000	0.000	0.000	0.000
29	A	429	GLY	0	-0.001	0.013	11.370	-0.374	-0.374	0.000	0.000	0.000	0.000
30	A	430	ASN	0	-0.018	-0.031	8.906	0.361	0.361	0.000	0.000	0.000	0.000
31	A	431	VAL	0	-0.017	-0.023	7.026	-3.901	-3.901	0.000	0.000	0.000	0.000
34	A	434	ALA	0	-0.015	-0.005	5.687	-2.860	-2.860	0.000	0.000	0.000	0.000
35	A	435	LYS	1	0.924	0.975	8.167	26.000	26.000	0.000	0.000	0.000	0.000
36	A	436	VAL	0	0.007	0.012	10.542	-0.518	-0.518	0.000	0.000	0.000	0.000
37	A	437	PHE	0	-0.069	-0.026	10.124	0.120	0.120	0.000	0.000	0.000	0.000
38	A	438	ILE	0	0.041	0.022	15.340	0.978	0.978	0.000	0.000	0.000	0.000
39	A	439	ASP	-1	-0.879	-0.943	18.807	-13.220	-13.220	0.000	0.000	0.000	0.000
40	A	440	LYS	1	0.936	0.961	21.070	14.423	14.423	0.000	0.000	0.000	0.000
41	A	441	GLN	0	-0.011	0.002	22.813	0.110	0.110	0.000	0.000	0.000	0.000
42	A	442	THR	0	-0.017	-0.028	25.590	0.296	0.296	0.000	0.000	0.000	0.000
43	A	443	ASN	0	-0.037	-0.017	22.531	-0.262	-0.262	0.000	0.000	0.000	0.000
44	A	444	LEU	0	0.022	0.028	22.377	-0.390	-0.390	0.000	0.000	0.000	0.000
45	A	445	SER	0	0.065	0.042	19.237	-0.637	-0.637	0.000	0.000	0.000	0.000
46	A	446	LYS	1	0.908	0.946	18.363	16.889	16.889	0.000	0.000	0.000	0.000
47	A	447	CYS	0	-0.051	-0.023	19.641	0.291	0.291	0.000	0.000	0.000	0.000
48	A	448	PHE	0	-0.010	-0.010	13.818	0.178	0.178	0.000	0.000	0.000	0.000
49	A	449	GLY	0	0.047	0.017	12.542	0.392	0.392	0.000	0.000	0.000	0.000
51	A	451	VAL	0	0.029	0.016	7.344	0.403	0.403	0.000	0.000	0.000	0.000
56	A	456	PRO	0	0.044	0.002	7.442	-1.066	-1.066	0.000	0.000	0.000	0.000
57	A	457	VAL	0	0.028	0.022	8.882	1.346	1.346	0.000	0.000	0.000	0.000
58	A	458	SER	0	0.023	-0.004	9.010	1.082	1.082	0.000	0.000	0.000	0.000
59	A	459	ALA	0	0.006	0.010	7.712	0.805	0.805	0.000	0.000	0.000	0.000
60	A	460	GLN	0	-0.004	-0.002	9.791	0.916	0.916	0.000	0.000	0.000	0.000
61	A	461	ALA	0	0.011	-0.001	13.180	1.290	1.290	0.000	0.000	0.000	0.000
62	A	462	ALA	0	0.031	0.017	11.823	1.153	1.153	0.000	0.000	0.000	0.000
63	A	463	ILE	0	-0.051	-0.031	12.378	1.074	1.074	0.000	0.000	0.000	0.000
64	A	464	GLN	0	-0.056	-0.038	15.187	0.962	0.962	0.000	0.000	0.000	0.000
65	A	465	ALA	0	-0.007	0.021	17.361	0.944	0.944	0.000	0.000	0.000	0.000
66	A	466	MET	0	0.003	0.001	15.685	0.951	0.951	0.000	0.000	0.000	0.000
67	A	467	ASN	0	-0.023	-0.001	17.657	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	468	GLY	0	-0.018	-0.013	19.067	0.656	0.656	0.000	0.000	0.000	0.000
69	A	469	PHE	0	0.031	0.016	20.389	0.731	0.731	0.000	0.000	0.000	0.000
70	A	470	GLN	0	-0.065	-0.040	22.393	-0.158	-0.158	0.000	0.000	0.000	0.000
71	A	471	ILE	0	0.026	0.017	21.494	0.105	0.105	0.000	0.000	0.000	0.000
72	A	472	GLY	0	0.037	0.025	24.808	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	473	MET	0	-0.013	-0.023	27.763	0.201	0.201	0.000	0.000	0.000	0.000
74	A	474	LYS	1	0.842	0.937	23.012	13.618	13.618	0.000	0.000	0.000	0.000
75	A	475	ARG	1	0.951	0.984	23.867	11.584	11.584	0.000	0.000	0.000	0.000
76	A	476	LEU	0	0.013	0.020	17.573	-0.087	-0.087	0.000	0.000	0.000	0.000
77	A	477	LYS	1	0.947	0.988	18.275	15.973	15.973	0.000	0.000	0.000	0.000
78	A	478	VAL	0	0.005	-0.011	13.393	-0.882	-0.882	0.000	0.000	0.000	0.000
79	A	479	GLN	0	-0.015	-0.003	13.413	1.071	1.071	0.000	0.000	0.000	0.000
80	A	480	LEU	0	0.037	0.014	9.834	-1.688	-1.688	0.000	0.000	0.000	0.000
81	A	481	LYS	0	0.021	0.028	6.468	9.808	9.808	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:401:GLY)