FMO DATABASE

FMODB ID: 2MLQR

Calculation Name: 2CT1-A-Other547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CT1

Chain ID: A

ChEMBL ID:

UniProt ID: P49711

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	-414792.206882
FMO2-HF: Nuclear repulsion	383833.956196
FMO2-HF: Total energy	-30958.250687
FMO2-MP2: Total energy	-31044.475384

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.
39.548	40.467	-0.017	-0.33	-0.571	-0.001

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 : 0.861 / q_NPA : 0.918

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	3	SER	0	-0.006	0.002	3.817	2.780	3.699	-0.017	-0.330	-0.571	-0.001
4	A	4	GLY	0	0.060	0.025	6.827	0.510	0.510	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.033	-0.004	10.618	1.044	1.044	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.006	-0.012	13.773	0.050	0.050	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.072	0.033	17.280	0.318	0.318	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.917	0.966	20.211	14.163	14.163	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.003	-0.012	23.305	0.069	0.069	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.036	0.019	26.914	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.009	0.015	30.172	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.023	0.003	33.814	0.169	0.169	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.937	-0.954	33.454	-9.095	-9.095	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.868	0.913	33.394	8.704	8.704	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.011	0.004	32.666	-0.268	-0.268	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.023	0.008	33.683	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.828	-0.921	30.876	-10.223	-10.223	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.059	-0.010	34.875	0.038	0.038	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.049	0.018	33.605	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.002	0.000	34.546	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.062	-0.023	36.775	0.145	0.145	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.064	0.047	31.981	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.003	0.013	34.348	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.922	0.952	28.378	10.492	10.492	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.025	-0.034	36.083	0.291	0.291	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.056	0.013	37.245	-0.205	-0.205	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.014	0.014	39.211	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.060	0.037	40.448	0.029	0.029	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.052	0.026	41.374	0.018	0.018	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.003	-0.009	43.113	0.060	0.060	0.000	0.000	0.000	0.000
31	A	31	MET	0	0.003	0.032	37.724	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.866	0.928	41.455	7.529	7.529	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.031	-0.016	43.497	0.169	0.169	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.048	0.004	40.484	0.209	0.209	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.008	-0.002	39.174	0.050	0.050	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.009	0.009	43.318	0.108	0.108	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.046	-0.031	46.837	0.085	0.085	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.918	0.957	44.193	6.841	6.841	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.055	0.014	40.807	0.072	0.072	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.020	-0.016	44.727	0.023	0.023	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.918	-0.947	47.240	-6.399	-6.399	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.026	0.003	42.220	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.024	-0.021	42.335	-0.241	-0.241	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.014	0.023	43.824	0.161	0.161	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.929	0.965	43.468	7.070	7.070	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.053	0.025	44.671	-0.099	-0.099	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.034	0.012	42.291	0.029	0.029	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.035	0.014	46.277	0.108	0.108	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.017	-0.013	46.511	-0.146	-0.146	0.000	0.000	0.000	0.000
50	A	50	HIS	1	0.776	0.884	47.573	6.397	6.397	0.000	0.000	0.000	0.000
51	A	51	CYS	-1	-0.773	-0.772	46.803	-6.607	-6.607	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.846	-0.918	42.835	-7.672	-7.672	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.018	-0.038	45.358	0.029	0.029	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.017	-0.020	44.866	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.023	-0.018	47.471	0.168	0.168	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.005	0.003	49.066	-0.112	-0.112	0.000	0.000	0.000	0.000
57	A	57	ARG	1	1.005	0.992	50.505	5.649	5.649	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.912	0.957	50.574	6.365	6.365	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.002	-0.017	52.871	0.027	0.027	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.924	-0.962	54.156	-5.693	-5.693	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.008	0.015	50.477	0.025	0.025	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.059	0.025	53.845	0.018	0.018	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.026	-0.005	57.231	0.110	0.110	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.064	0.006	51.408	0.137	0.137	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.040	-0.040	52.627	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.901	0.947	56.254	5.321	5.321	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.896	0.965	58.806	5.255	5.255	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.023	0.021	54.844	0.030	0.030	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.037	-0.055	52.016	0.025	0.025	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.039	0.014	56.991	0.112	0.112	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.021	-0.022	53.963	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.004	-0.019	59.532	0.016	0.016	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.018	0.021	63.131	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.023	-0.013	64.991	0.043	0.043	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.011	0.005	67.633	0.062	0.062	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.074	-0.046	71.149	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	77	GLY	-1	-0.916	-0.936	72.821	-4.391	-4.391	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:1:GLY)