FMO DATABASE

FMODB ID: 151LZ

Calculation Name: 1X64-A-Other547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1X64

Chain ID: A

ChEMBL ID:

UniProt ID: O70209

Base Structure: SolutionNMR

Registration Date: 2025-10-03

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	89
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-476659.436219
FMO2-HF: Nuclear repulsion	442606.027018
FMO2-HF: Total energy	-34053.409201
FMO2-MP2: Total energy	-34147.694582

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:GLY)

Summations of interaction energy for fragment #1(A:1: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.
33.771	35.082	-0.012	-0.579	-0.72	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.920

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	SER	0	-0.020	-0.003	3.825	5.607	6.918	-0.012	-0.579	-0.720	-0.003
4	A	4	GLY	0	0.043	0.038	6.007	4.211	4.211	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.013	-0.010	9.022	0.313	0.313	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.007	-0.008	12.346	0.346	0.346	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.035	0.013	15.288	0.263	0.263	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.004	0.003	18.853	0.227	0.227	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.954	0.965	21.916	13.009	13.009	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.040	0.033	25.474	0.196	0.196	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.002	0.011	28.120	0.085	0.085	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.013	0.002	31.513	0.078	0.078	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.010	0.000	34.301	0.167	0.167	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.923	0.950	37.803	8.161	8.161	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.040	0.025	41.302	0.063	0.063	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.010	0.002	44.849	-0.087	-0.087	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.018	0.008	48.118	0.050	0.050	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.000	0.001	51.575	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.028	-0.008	54.352	0.076	0.076	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.066	0.027	57.964	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.061	-0.031	60.673	0.119	0.119	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.032	0.014	60.162	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.032	0.017	62.296	0.021	0.021	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.904	0.937	59.659	5.255	5.255	0.000	0.000	0.000	0.000
25	A	25	MET	0	0.010	0.045	58.924	0.020	0.020	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.002	0.000	55.837	-0.075	-0.075	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.018	0.002	53.786	0.093	0.093	0.000	0.000	0.000	0.000
28	A	28	CYS	-1	-0.828	-0.776	53.456	-6.108	-6.108	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.805	-0.892	47.064	-6.812	-6.812	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.854	0.929	47.966	6.283	6.283	0.000	0.000	0.000	0.000
31	A	31	CYS	0	0.009	-0.045	50.408	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.034	0.028	52.995	0.084	0.084	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.006	0.002	54.267	0.118	0.118	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.038	-0.029	57.467	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.016	0.000	55.360	0.056	0.056	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.020	-0.012	60.023	0.033	0.033	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.004	0.017	63.617	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.008	-0.008	61.585	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.017	-0.008	55.945	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.023	-0.009	52.629	0.039	0.039	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.917	0.977	51.710	6.002	6.002	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.026	0.006	48.118	0.028	0.028	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.961	0.983	41.364	7.336	7.336	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.910	-0.965	47.039	-6.600	-6.600	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.851	0.920	44.453	7.072	7.072	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.020	-0.007	49.217	0.072	0.072	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.826	0.889	45.344	6.666	6.666	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.102	-0.016	52.761	0.150	0.150	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.058	-0.041	54.761	-0.112	-0.112	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.927	-0.953	56.197	-5.430	-5.430	0.000	0.000	0.000	0.000
51	A	51	CYS	0	-0.038	-0.036	52.395	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.030	-0.012	48.620	-0.170	-0.170	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.030	-0.014	48.031	0.047	0.047	0.000	0.000	0.000	0.000
54	A	54	CYS	-1	-0.929	-0.825	43.171	-7.499	-7.499	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.052	0.019	41.715	0.121	0.121	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.851	-0.945	38.644	-8.126	-8.126	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.063	-0.087	41.995	0.070	0.070	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.046	0.021	44.995	0.115	0.115	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.030	0.008	47.261	0.175	0.175	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.024	-0.002	48.712	-0.093	-0.093	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.001	0.002	45.719	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.903	0.971	49.796	5.781	5.781	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.011	-0.023	52.976	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.945	0.992	48.391	6.291	6.291	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.080	0.041	46.420	0.031	0.031	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.029	-0.013	45.224	-0.146	-0.146	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.046	0.016	39.757	-0.073	-0.073	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.032	-0.025	40.921	0.106	0.106	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.001	-0.007	34.916	-0.148	-0.148	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.918	-0.960	32.365	-9.443	-9.443	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.058	-0.019	36.578	0.082	0.082	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.819	-0.903	39.628	-7.029	-7.029	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.051	-0.028	41.045	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.097	0.007	38.037	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	75	CYS	0	-0.012	-0.028	42.376	0.031	0.031	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.863	-0.933	41.856	-7.327	-7.327	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.011	-0.008	40.534	-0.139	-0.139	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.896	0.918	38.324	7.690	7.690	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.007	0.002	37.212	-0.254	-0.254	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.934	0.965	36.574	7.687	7.687	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.003	0.007	33.931	-0.204	-0.204	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.838	0.936	32.364	8.247	8.247	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.035	-0.027	32.136	-0.236	-0.236	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.020	0.001	30.892	0.214	0.214	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.005	0.003	30.653	-0.287	-0.287	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.025	-0.005	30.752	-0.248	-0.248	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.003	-0.008	30.945	-0.082	-0.082	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.055	-0.035	32.508	0.177	0.177	0.000	0.000	0.000	0.000
89	A	89	GLY	-1	-0.926	-0.949	35.034	-8.177	-8.177	0.000	0.000	0.000	0.000

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