FMO DATABASE

FMODB ID: J4Z39

Calculation Name: 2EHT-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion | chloride ion

Ligand 3-letter code: ZN | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EHT

Chain ID: A

ChEMBL ID:

UniProt ID: O67611

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	77
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-488995.630643
FMO2-HF: Nuclear repulsion	459151.198946
FMO2-HF: Total energy	-29844.431697
FMO2-MP2: Total energy	-29932.53077

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:SER)

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

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.
-304.791	-303.328	17.708	-10.015	-9.158	-0.075

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.768 / q_NPA : 0.852

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	GLU	-1	-0.744	-0.850	1.659	-87.954	-90.042	16.875	-8.557	-6.231	-0.080
4	A	4	GLU	-1	-0.898	-0.943	2.443	-41.326	-38.560	0.832	-1.224	-2.375	0.005
5	A	5	ARG	1	0.790	0.896	3.714	47.910	48.431	0.000	-0.141	-0.381	0.000
77	A	77	GLY	-1	-0.976	-0.976	3.986	-54.123	-53.859	0.001	-0.093	-0.171	0.000
6	A	6	VAL	0	0.034	0.027	5.705	5.821	5.821	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.849	0.883	6.318	39.762	39.762	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.896	-0.919	7.924	-25.975	-25.975	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.079	0.051	9.623	2.388	2.388	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.019	-0.010	10.966	2.115	2.115	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.033	-0.018	12.540	1.696	1.696	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.997	-1.009	12.777	-22.346	-22.346	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.084	-0.049	15.394	0.629	0.629	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.022	-0.013	17.235	0.860	0.860	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.023	0.006	18.079	0.845	0.845	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.049	-0.018	15.902	0.510	0.510	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.931	-0.971	15.604	-16.711	-16.711	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.893	0.915	7.785	32.383	32.383	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.954	-0.981	12.518	-20.409	-20.409	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.860	0.924	14.883	16.848	16.848	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.024	0.045	10.859	0.239	0.239	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.027	-0.024	10.736	-2.240	-2.240	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.005	-0.022	9.476	0.437	0.437	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.943	-0.976	11.864	-15.690	-15.690	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.050	0.009	14.884	0.973	0.973	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.870	0.913	15.989	12.626	12.626	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.033	0.004	13.813	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.002	0.017	18.856	0.246	0.246	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.897	-0.960	22.679	-12.790	-12.790	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.892	-0.937	19.177	-14.090	-14.090	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.092	-0.055	15.070	-0.319	-0.319	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.025	0.002	19.638	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.003	0.010	20.100	0.336	0.336	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.864	-0.940	22.248	-11.829	-11.829	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.036	-0.043	24.160	-0.257	-0.257	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.091	-0.030	24.779	0.131	0.131	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.723	-0.864	20.913	-14.781	-14.781	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.028	-0.014	20.289	-0.848	-0.848	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.025	-0.011	20.478	-0.468	-0.468	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.876	-0.941	20.395	-14.329	-14.329	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.006	-0.005	15.241	-1.009	-1.009	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.029	-0.004	16.321	-1.307	-1.307	0.000	0.000	0.000	0.000
43	A	43	MET	0	0.012	0.004	17.399	-0.437	-0.437	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.003	0.013	14.588	-0.395	-0.395	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.018	-0.038	11.776	-1.979	-1.979	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.828	-0.916	13.511	-17.230	-17.230	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.990	-0.994	15.610	-19.648	-19.648	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.806	-0.870	8.957	-32.596	-32.596	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.095	-0.077	6.792	-4.116	-4.116	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.024	0.011	11.910	0.389	0.389	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.132	-0.067	13.810	0.953	0.953	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.892	-0.945	16.711	-14.837	-14.837	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.066	-0.047	15.442	-0.638	-0.638	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.012	0.010	19.619	0.570	0.570	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.875	-0.951	22.962	-11.798	-11.798	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.921	-0.962	24.603	-11.822	-11.822	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.844	-0.912	20.079	-14.323	-14.323	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.002	0.005	20.262	-0.592	-0.592	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.931	-0.966	21.338	-12.162	-12.162	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.713	0.844	21.312	13.003	13.003	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.063	-0.011	16.118	-0.496	-0.496	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.020	-0.017	18.269	0.862	0.862	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.068	-0.043	15.392	-0.144	-0.144	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.031	0.012	9.782	-0.931	-0.931	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.000	-0.007	10.863	-2.085	-2.085	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.836	-0.887	11.869	-18.104	-18.104	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.025	0.022	10.543	-0.287	-0.287	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.032	-0.019	6.329	-2.175	-2.175	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.037	-0.035	8.817	-2.693	-2.693	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.022	-0.028	11.180	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.018	0.006	9.466	0.302	0.302	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.837	0.905	5.119	41.282	41.282	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.973	-0.970	9.449	-20.352	-20.352	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.795	0.908	12.057	19.849	19.849	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.029	-0.009	8.623	0.535	0.535	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.046	-0.021	9.593	-0.521	-0.521	0.000	0.000	0.000	0.000

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