FMO DATABASE

FMODB ID: 974V2

Calculation Name: 3EXC-X-Xray547

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EXC

Chain ID: X

ChEMBL ID:

UniProt ID: Q97Y85

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	80
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-537446.830754
FMO2-HF: Nuclear repulsion	504828.884124
FMO2-HF: Total energy	-32617.94663
FMO2-MP2: Total energy	-32712.907058

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.
-22.908	-16.114	4.202	-3.607	-7.388	-0.024

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 : 0.833 / q_NPA : 0.910

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	3	LEU	0	-0.006	-0.001	3.828	1.248	3.162	-0.009	-0.728	-1.177	-0.002
38	A	38	ASP	-1	-0.853	-0.921	3.796	-70.342	-69.849	0.002	-0.248	-0.247	-0.001
39	A	39	MET	0	-0.017	0.000	2.527	10.173	11.168	1.371	-0.721	-1.645	-0.002
40	A	40	ASP	-1	-0.742	-0.875	4.450	-27.832	-27.712	-0.001	-0.018	-0.101	0.000
66	A	66	PRO	0	0.004	0.006	4.500	-2.638	-2.455	0.004	-0.044	-0.143	0.000
67	A	67	LEU	0	0.005	0.000	4.361	3.102	3.569	0.007	-0.144	-0.330	0.000
68	A	68	GLY	0	0.054	0.018	2.676	-14.015	-11.786	2.789	-1.992	-3.026	-0.017
69	A	69	ILE	0	-0.021	-0.019	3.089	0.671	0.997	0.040	0.296	-0.661	-0.002
70	A	70	ARG	1	0.923	0.933	4.801	33.712	33.779	-0.001	-0.008	-0.058	0.000
4	A	4	LEU	0	0.021	0.014	6.316	1.288	1.288	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.021	-0.012	10.091	0.476	0.476	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.006	-0.003	12.920	0.692	0.692	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.041	-0.033	16.056	0.119	0.119	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.898	-0.930	19.291	-11.830	-11.830	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.018	-0.013	22.106	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.062	0.033	24.765	0.212	0.212	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.817	-0.913	28.547	-9.850	-9.850	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.814	-0.904	27.943	-10.647	-10.647	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.042	-0.011	28.233	-0.434	-0.434	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.882	0.943	25.536	10.144	10.144	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.820	0.888	23.474	10.810	10.810	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.006	-0.011	23.137	-0.739	-0.739	0.000	0.000	0.000	0.000
17	A	17	LYS	1	1.007	1.014	23.965	10.825	10.825	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.027	0.024	17.864	-0.433	-0.433	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.005	-0.001	19.568	-0.740	-0.740	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.009	-0.015	19.911	-0.808	-0.808	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.035	-0.030	19.340	-0.264	-0.264	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.021	0.015	14.272	-0.741	-0.741	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.964	0.990	15.312	14.280	14.280	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.891	0.954	16.734	13.597	13.597	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.039	-0.003	13.270	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.043	0.025	12.612	-2.100	-2.100	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.076	-0.025	10.057	-2.198	-2.198	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.893	-0.948	12.675	-20.447	-20.447	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.798	0.890	14.471	14.416	14.416	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.027	0.016	13.253	0.286	0.286	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.017	0.007	16.862	1.315	1.315	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.969	0.986	19.980	11.556	11.556	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.031	-0.023	20.479	0.513	0.513	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.044	0.039	15.913	-0.229	-0.229	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.006	-0.019	13.727	1.127	1.127	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.810	-0.878	8.961	-33.802	-33.802	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.107	0.048	8.451	2.927	2.927	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.041	-0.016	7.198	2.339	2.339	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.010	-0.015	9.153	2.722	2.722	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.857	0.901	7.423	33.639	33.639	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.031	-0.001	8.146	0.356	0.356	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.923	0.954	10.299	18.404	18.404	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.801	-0.884	13.460	-15.357	-15.357	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.022	-0.005	10.521	1.091	1.091	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.020	0.002	13.103	1.047	1.047	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.859	0.916	15.565	15.536	15.536	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.009	-0.008	16.815	0.754	0.754	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.017	-0.001	15.730	0.642	0.642	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.954	0.973	18.611	14.869	14.869	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.020	0.003	21.244	0.582	0.582	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.112	-0.041	20.812	0.551	0.551	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.031	-0.021	21.354	0.366	0.366	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.814	-0.886	24.075	-10.173	-10.173	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.049	-0.035	24.138	-0.282	-0.282	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.073	-0.038	25.475	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.054	-0.031	27.682	0.299	0.299	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.793	-0.898	23.802	-11.602	-11.602	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.001	0.003	20.369	-0.260	-0.260	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.056	-0.043	15.926	-0.363	-0.363	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.014	0.017	14.638	-0.646	-0.646	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.006	-0.014	9.463	-0.582	-0.582	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.007	0.005	9.010	0.287	0.287	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.831	-0.909	5.369	-31.313	-31.313	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.016	-0.017	7.160	3.412	3.412	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.886	-0.933	8.213	-29.617	-29.617	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.898	0.958	10.505	21.647	21.647	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.902	0.962	11.131	25.924	25.924	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.012	0.005	13.949	0.607	0.607	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.029	-0.018	16.611	-0.393	-0.393	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.011	0.002	19.095	0.525	0.525	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.026	-0.015	22.805	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	ARG	0	0.033	0.032	23.379	-1.177	-1.177	0.000	0.000	0.000	0.000

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