FMO DATABASE

FMODB ID: 2RM6R

Calculation Name: 4JPR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JPR

Chain ID: A

ChEMBL ID:

UniProt ID: P03397

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	75
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-391917.724772
FMO2-HF: Nuclear repulsion	361874.052567
FMO2-HF: Total energy	-30043.672204
FMO2-MP2: Total energy	-30129.308683

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:450:TYR)

Summations of interaction energy for fragment #1(A:450:TYR)

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.
-18.95	-13.952	0.476	-1.821	-3.653	0.007

Interaction energy analysis for fragmet #1(A:450:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.918 / q_NPA : 0.944

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	452	GLN	0	0.085	0.043	2.667	-7.022	-3.157	0.454	-1.538	-2.781	0.007
4	A	453	GLY	0	0.019	0.018	3.034	4.665	5.353	0.023	-0.187	-0.524	0.000
5	A	454	THR	0	0.006	0.004	3.730	8.107	8.552	-0.001	-0.096	-0.348	0.000
6	A	455	ALA	0	0.017	0.019	5.926	6.269	6.269	0.000	0.000	0.000	0.000
7	A	456	ASN	0	0.015	0.018	7.695	2.876	2.876	0.000	0.000	0.000	0.000
8	A	457	LEU	0	0.018	0.011	6.576	3.260	3.260	0.000	0.000	0.000	0.000
9	A	458	THR	0	-0.035	-0.021	9.719	3.303	3.303	0.000	0.000	0.000	0.000
10	A	459	THR	0	-0.059	-0.055	11.834	2.116	2.116	0.000	0.000	0.000	0.000
11	A	460	SER	0	0.013	0.003	12.759	1.510	1.510	0.000	0.000	0.000	0.000
12	A	461	LEU	0	0.018	0.018	13.926	1.246	1.246	0.000	0.000	0.000	0.000
13	A	462	LEU	0	-0.016	-0.028	15.679	1.229	1.229	0.000	0.000	0.000	0.000
14	A	463	GLY	0	0.000	-0.004	17.293	0.974	0.974	0.000	0.000	0.000	0.000
15	A	464	ASP	-1	-0.867	-0.932	17.920	-16.063	-16.063	0.000	0.000	0.000	0.000
16	A	465	LEU	0	-0.022	-0.011	19.952	0.791	0.791	0.000	0.000	0.000	0.000
17	A	466	LEU	0	-0.050	-0.033	21.073	0.808	0.808	0.000	0.000	0.000	0.000
18	A	467	ASP	-1	-0.901	-0.923	23.484	-12.354	-12.354	0.000	0.000	0.000	0.000
19	A	468	ASP	-1	-0.889	-0.945	24.593	-11.787	-11.787	0.000	0.000	0.000	0.000
20	A	469	VAL	0	-0.067	-0.042	25.470	0.602	0.602	0.000	0.000	0.000	0.000
21	A	470	THR	0	-0.067	-0.039	27.381	0.596	0.596	0.000	0.000	0.000	0.000
22	A	471	SER	0	-0.022	-0.007	29.213	0.622	0.622	0.000	0.000	0.000	0.000
23	A	472	ILE	0	0.003	-0.004	28.531	0.448	0.448	0.000	0.000	0.000	0.000
24	A	473	ARG	1	0.877	0.940	29.995	10.587	10.587	0.000	0.000	0.000	0.000
25	A	474	HIS	0	0.001	0.004	33.661	0.279	0.279	0.000	0.000	0.000	0.000
26	A	475	ALA	0	0.036	0.015	35.044	0.321	0.321	0.000	0.000	0.000	0.000
27	A	476	VAL	0	-0.038	-0.018	35.716	0.298	0.298	0.000	0.000	0.000	0.000
28	A	477	LEU	0	0.000	0.005	37.664	0.290	0.290	0.000	0.000	0.000	0.000
29	A	478	GLN	0	-0.008	-0.007	38.856	0.120	0.120	0.000	0.000	0.000	0.000
30	A	479	ASN	0	-0.001	-0.007	39.557	0.323	0.323	0.000	0.000	0.000	0.000
31	A	480	ARG	1	0.867	0.935	41.770	7.752	7.752	0.000	0.000	0.000	0.000
32	A	481	ALA	0	0.036	0.016	44.148	0.188	0.188	0.000	0.000	0.000	0.000
33	A	482	ALA	0	-0.027	-0.008	45.539	0.187	0.187	0.000	0.000	0.000	0.000
34	A	483	ILE	0	-0.009	-0.010	44.749	0.161	0.161	0.000	0.000	0.000	0.000
35	A	484	ASP	-1	-0.787	-0.915	48.329	-6.483	-6.483	0.000	0.000	0.000	0.000
36	A	485	PHE	0	-0.050	-0.026	49.181	0.172	0.172	0.000	0.000	0.000	0.000
37	A	486	LEU	0	-0.019	-0.004	49.639	0.156	0.156	0.000	0.000	0.000	0.000
38	A	487	LEU	0	-0.022	0.000	51.052	0.138	0.138	0.000	0.000	0.000	0.000
39	A	488	LEU	0	0.023	0.017	54.303	0.144	0.144	0.000	0.000	0.000	0.000
40	A	489	ALA	0	-0.038	-0.019	55.931	0.134	0.134	0.000	0.000	0.000	0.000
41	A	490	HIS	0	-0.107	-0.054	55.866	0.148	0.148	0.000	0.000	0.000	0.000
42	A	491	GLY	0	-0.036	-0.015	58.950	0.072	0.072	0.000	0.000	0.000	0.000
43	A	492	HIS	1	0.754	0.859	56.452	5.599	5.599	0.000	0.000	0.000	0.000
44	A	493	GLY	0	0.076	0.051	55.872	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	494	CYS	0	0.056	0.027	46.895	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	495	GLU	-1	-0.892	-0.976	51.235	-6.005	-6.005	0.000	0.000	0.000	0.000
47	A	496	ASP	-1	-0.871	-0.904	53.573	-5.675	-5.675	0.000	0.000	0.000	0.000
48	A	497	VAL	0	-0.030	-0.019	48.653	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	498	ALA	0	-0.003	-0.007	47.475	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	499	GLY	0	0.008	0.001	45.454	-0.152	-0.152	0.000	0.000	0.000	0.000
51	A	500	MET	0	-0.033	0.003	44.481	-0.235	-0.235	0.000	0.000	0.000	0.000
52	A	502	SER	0	-0.063	-0.020	42.405	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	503	PHE	0	0.017	0.005	42.415	-0.203	-0.203	0.000	0.000	0.000	0.000
54	A	504	ASN	0	-0.027	0.000	39.141	-0.330	-0.330	0.000	0.000	0.000	0.000
55	A	505	LEU	0	0.022	0.002	36.375	0.077	0.077	0.000	0.000	0.000	0.000
56	A	506	SER	0	-0.006	-0.005	32.308	-0.072	-0.072	0.000	0.000	0.000	0.000
57	A	507	ASP	-1	-0.776	-0.873	32.697	-9.918	-9.918	0.000	0.000	0.000	0.000
58	A	508	GLN	0	-0.005	0.006	29.417	0.196	0.196	0.000	0.000	0.000	0.000
59	A	509	SER	0	0.004	-0.038	28.741	-0.572	-0.572	0.000	0.000	0.000	0.000
60	A	510	GLU	-1	-0.827	-0.911	27.932	-11.187	-11.187	0.000	0.000	0.000	0.000
61	A	511	SER	0	-0.003	0.010	27.082	-0.553	-0.553	0.000	0.000	0.000	0.000
62	A	512	ILE	0	-0.010	-0.011	23.620	-0.511	-0.511	0.000	0.000	0.000	0.000
63	A	513	GLN	0	0.051	0.028	23.052	-0.773	-0.773	0.000	0.000	0.000	0.000
64	A	514	LYS	1	0.888	0.932	22.661	10.574	10.574	0.000	0.000	0.000	0.000
65	A	515	LYS	1	0.915	0.952	20.891	12.222	12.222	0.000	0.000	0.000	0.000
66	A	516	PHE	0	0.033	0.032	16.819	-0.798	-0.798	0.000	0.000	0.000	0.000
67	A	517	GLN	0	0.017	0.018	17.857	-1.582	-1.582	0.000	0.000	0.000	0.000
68	A	518	LEU	0	0.044	0.018	17.325	-0.766	-0.766	0.000	0.000	0.000	0.000
69	A	519	MET	0	-0.019	-0.001	14.092	-1.157	-1.157	0.000	0.000	0.000	0.000
70	A	520	LYS	1	0.875	0.930	13.290	14.967	14.967	0.000	0.000	0.000	0.000
71	A	521	GLU	-1	-0.947	-0.981	12.842	-16.481	-16.481	0.000	0.000	0.000	0.000
72	A	522	HIS	0	-0.052	-0.017	10.829	0.604	0.604	0.000	0.000	0.000	0.000
73	A	523	VAL	0	-0.063	-0.030	8.282	-1.696	-1.696	0.000	0.000	0.000	0.000
74	A	524	ASN	0	-0.103	-0.055	7.799	-5.178	-5.178	0.000	0.000	0.000	0.000
75	A	525	LYS	0	0.038	0.044	8.313	-6.320	-6.320	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:450:TYR)