FMO DATABASE

FMODB ID: LGKZ9

Calculation Name: 6EU0-K-Other547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6EU0

Chain ID: K

ChEMBL ID:

UniProt ID: P20434

Base Structure: ElectronMicroscopy

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	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-695002.663623
FMO2-HF: Nuclear repulsion	654092.29982
FMO2-HF: Total energy	-40910.363803
FMO2-MP2: Total energy	-41027.100256

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:41:GLU)

Summations of interaction energy for fragment #1(A:41:GLU)

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.
12.42	15.659	0.113	-1.201	-2.151	-0.003

Interaction energy analysis for fragmet #1(A:41:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.077 / q_NPA : -0.049

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	43	ASP	-1	-0.851	-0.921	3.089	10.813	13.898	0.111	-1.170	-2.026	-0.003
4	A	44	ARG	1	0.881	0.932	4.078	-0.967	-0.813	0.002	-0.031	-0.125	0.000
5	A	45	GLU	-1	-0.926	-0.955	7.695	5.661	5.661	0.000	0.000	0.000	0.000
6	A	46	LYS	1	0.810	0.893	9.643	-1.432	-1.432	0.000	0.000	0.000	0.000
7	A	47	ILE	0	0.032	0.014	11.754	0.080	0.080	0.000	0.000	0.000	0.000
8	A	48	LYS	1	0.921	0.962	13.440	-0.251	-0.251	0.000	0.000	0.000	0.000
9	A	49	LEU	0	0.032	0.029	16.189	0.146	0.146	0.000	0.000	0.000	0.000
10	A	50	LEU	0	-0.038	-0.029	19.347	0.082	0.082	0.000	0.000	0.000	0.000
11	A	51	THR	0	0.015	-0.006	21.105	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	52	GLN	0	-0.012	0.001	23.693	0.005	0.005	0.000	0.000	0.000	0.000
13	A	53	ALA	0	-0.015	-0.010	26.047	0.060	0.060	0.000	0.000	0.000	0.000
14	A	54	THR	0	-0.039	-0.019	24.246	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	55	SER	0	-0.050	-0.039	26.839	0.090	0.090	0.000	0.000	0.000	0.000
16	A	56	GLU	-1	-0.946	-0.979	27.309	-0.911	-0.911	0.000	0.000	0.000	0.000
17	A	57	ASP	-1	-0.921	-0.957	27.229	-1.258	-1.258	0.000	0.000	0.000	0.000
18	A	58	GLY	0	0.057	0.039	25.298	-0.144	-0.144	0.000	0.000	0.000	0.000
19	A	59	THR	0	0.008	0.026	25.930	0.105	0.105	0.000	0.000	0.000	0.000
20	A	60	SER	0	-0.049	-0.048	27.177	0.095	0.095	0.000	0.000	0.000	0.000
21	A	61	ALA	0	-0.009	0.018	22.419	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	62	SER	0	-0.005	0.007	24.053	0.027	0.027	0.000	0.000	0.000	0.000
23	A	63	PHE	0	0.027	-0.002	17.972	-0.103	-0.103	0.000	0.000	0.000	0.000
24	A	64	GLN	0	0.021	0.014	18.519	0.017	0.017	0.000	0.000	0.000	0.000
25	A	65	ILE	0	-0.033	-0.025	16.110	-0.184	-0.184	0.000	0.000	0.000	0.000
26	A	66	VAL	0	0.032	0.023	13.922	0.084	0.084	0.000	0.000	0.000	0.000
27	A	67	GLU	-1	-0.854	-0.928	13.407	2.369	2.369	0.000	0.000	0.000	0.000
28	A	68	GLU	-1	-0.876	-0.945	14.956	-0.083	-0.083	0.000	0.000	0.000	0.000
29	A	69	ASP	-1	-0.804	-0.883	18.454	0.525	0.525	0.000	0.000	0.000	0.000
30	A	70	HIS	0	-0.024	-0.046	22.256	-0.206	-0.206	0.000	0.000	0.000	0.000
31	A	71	THR	0	-0.026	-0.007	20.788	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	72	LEU	0	-0.018	0.000	17.681	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	73	GLY	0	0.017	0.021	22.426	-0.129	-0.129	0.000	0.000	0.000	0.000
34	A	74	ASN	0	-0.033	-0.024	24.076	-0.112	-0.112	0.000	0.000	0.000	0.000
35	A	75	ALA	0	0.017	0.008	23.998	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	76	LEU	0	0.046	0.029	19.552	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	77	ARG	1	0.951	0.980	23.326	0.207	0.207	0.000	0.000	0.000	0.000
38	A	78	TYR	0	-0.051	-0.036	26.336	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	79	VAL	0	0.007	0.004	23.964	0.001	0.001	0.000	0.000	0.000	0.000
40	A	80	ILE	0	0.008	0.001	21.316	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	81	MET	0	-0.009	-0.013	25.488	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	82	LYS	1	0.898	0.963	28.736	0.613	0.613	0.000	0.000	0.000	0.000
43	A	83	ASN	0	0.014	0.023	26.568	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	84	PRO	0	0.007	-0.001	29.119	0.024	0.024	0.000	0.000	0.000	0.000
45	A	85	ASP	-1	-0.842	-0.909	28.739	-0.996	-0.996	0.000	0.000	0.000	0.000
46	A	86	VAL	0	-0.086	-0.028	26.366	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	87	GLU	-1	-0.848	-0.910	29.634	-0.511	-0.511	0.000	0.000	0.000	0.000
48	A	88	PHE	0	-0.033	-0.011	30.741	0.078	0.078	0.000	0.000	0.000	0.000
49	A	89	CYS	0	-0.036	-0.017	26.599	-0.070	-0.070	0.000	0.000	0.000	0.000
50	A	90	GLY	0	-0.005	0.011	28.253	0.054	0.054	0.000	0.000	0.000	0.000
51	A	91	TYR	0	-0.052	-0.031	24.942	-0.080	-0.080	0.000	0.000	0.000	0.000
52	A	92	SER	0	0.000	-0.004	26.195	0.036	0.036	0.000	0.000	0.000	0.000
53	A	93	ILE	0	0.043	0.030	24.444	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	94	PRO	0	-0.041	-0.015	24.246	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	95	HIS	0	0.051	0.013	26.696	0.011	0.011	0.000	0.000	0.000	0.000
56	A	96	PRO	0	0.000	-0.007	26.712	0.051	0.051	0.000	0.000	0.000	0.000
57	A	97	SER	0	-0.037	-0.013	26.622	0.031	0.031	0.000	0.000	0.000	0.000
58	A	98	GLU	-1	-0.943	-0.963	23.226	0.843	0.843	0.000	0.000	0.000	0.000
59	A	99	ASN	0	-0.037	-0.004	17.846	-0.337	-0.337	0.000	0.000	0.000	0.000
60	A	100	LEU	0	-0.023	-0.021	19.223	0.035	0.035	0.000	0.000	0.000	0.000
61	A	101	LEU	0	0.016	0.002	20.452	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	102	ASN	0	-0.027	-0.004	20.960	-0.110	-0.110	0.000	0.000	0.000	0.000
63	A	103	ILE	0	0.028	0.003	21.171	0.033	0.033	0.000	0.000	0.000	0.000
64	A	104	ARG	1	0.823	0.909	23.498	0.495	0.495	0.000	0.000	0.000	0.000
65	A	105	ILE	0	0.004	-0.001	22.345	0.050	0.050	0.000	0.000	0.000	0.000
66	A	106	GLN	0	-0.065	-0.040	25.942	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	107	THR	0	-0.065	-0.061	26.834	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	108	TYR	0	0.027	0.015	29.780	0.051	0.051	0.000	0.000	0.000	0.000
69	A	109	GLY	0	0.015	0.001	30.756	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	110	GLU	-1	-0.922	-0.955	30.388	-0.882	-0.882	0.000	0.000	0.000	0.000
71	A	111	THR	0	-0.012	-0.014	24.640	-0.140	-0.140	0.000	0.000	0.000	0.000
72	A	112	THR	0	0.021	0.022	21.712	0.144	0.144	0.000	0.000	0.000	0.000
73	A	113	ALA	0	0.014	-0.007	23.474	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	114	VAL	0	-0.018	-0.014	17.494	0.028	0.028	0.000	0.000	0.000	0.000
75	A	115	ASP	-1	-0.860	-0.936	18.612	-2.632	-2.632	0.000	0.000	0.000	0.000
76	A	116	ALA	0	-0.007	0.000	20.022	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	117	LEU	0	-0.021	0.001	17.033	0.090	0.090	0.000	0.000	0.000	0.000
78	A	118	GLN	0	0.025	0.013	13.632	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	119	LYS	1	0.862	0.915	17.658	1.231	1.231	0.000	0.000	0.000	0.000
80	A	120	GLY	0	0.009	-0.008	20.713	0.077	0.077	0.000	0.000	0.000	0.000
81	A	121	LEU	0	0.018	0.008	15.195	0.142	0.142	0.000	0.000	0.000	0.000
82	A	122	LYS	1	0.955	0.972	17.624	2.013	2.013	0.000	0.000	0.000	0.000
83	A	123	ASP	-1	-0.930	-0.967	18.636	-0.957	-0.957	0.000	0.000	0.000	0.000
84	A	124	LEU	0	0.017	0.012	20.570	0.129	0.129	0.000	0.000	0.000	0.000
85	A	125	MET	0	-0.015	-0.010	14.412	0.002	0.002	0.000	0.000	0.000	0.000
86	A	126	ASP	-1	-0.921	-0.947	19.834	-1.079	-1.079	0.000	0.000	0.000	0.000
87	A	127	LEU	0	-0.027	-0.012	22.608	0.127	0.127	0.000	0.000	0.000	0.000
88	A	128	CYS	0	-0.061	-0.039	21.445	0.145	0.145	0.000	0.000	0.000	0.000
89	A	129	ASP	-1	-0.892	-0.929	21.502	-0.838	-0.838	0.000	0.000	0.000	0.000
90	A	130	VAL	0	0.027	0.002	23.357	0.116	0.116	0.000	0.000	0.000	0.000
91	A	131	VAL	0	-0.049	-0.028	26.618	0.083	0.083	0.000	0.000	0.000	0.000
92	A	132	GLU	-1	-0.920	-0.954	22.450	-0.190	-0.190	0.000	0.000	0.000	0.000
93	A	133	SER	0	0.007	0.020	26.501	0.092	0.092	0.000	0.000	0.000	0.000
94	A	134	LYS	1	0.849	0.897	27.911	0.494	0.494	0.000	0.000	0.000	0.000
95	A	135	PHE	0	-0.021	-0.005	29.569	0.050	0.050	0.000	0.000	0.000	0.000
96	A	136	THR	0	-0.006	-0.018	28.087	0.063	0.063	0.000	0.000	0.000	0.000
97	A	137	GLU	-1	-0.888	-0.942	30.732	-0.401	-0.401	0.000	0.000	0.000	0.000
98	A	138	LYS	1	0.874	0.940	33.411	0.135	0.135	0.000	0.000	0.000	0.000
99	A	139	ILE	0	-0.019	-0.012	32.043	0.020	0.020	0.000	0.000	0.000	0.000
100	A	140	LYS	1	0.916	0.976	34.694	0.200	0.200	0.000	0.000	0.000	0.000
101	A	141	SER	0	-0.097	-0.053	36.385	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	142	MET	-1	-0.928	-0.949	39.741	0.050	0.050	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:41:GLU)