FMO DATABASE

FMODB ID: 1961Z

Calculation Name: 2CZ4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion

Ligand 3-letter code: ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CZ4

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKX7

Base Structure: X-ray

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	100
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-743124.058377
FMO2-HF: Nuclear repulsion	703711.383789
FMO2-HF: Total energy	-39412.674589
FMO2-MP2: Total energy	-39530.323839

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.
60.844	64.816	5.035	-2.397	-6.61	-0.021

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 : 0.859 / q_NPA : 0.923

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	LEU	0	0.037	0.007	2.252	0.128	3.278	4.235	-2.142	-5.243	-0.019
4	A	4	VAL	0	0.018	0.021	4.304	0.568	0.680	0.000	-0.029	-0.083	0.000
94	A	94	VAL	0	0.024	-0.004	2.517	-3.848	-3.292	0.801	-0.215	-1.142	-0.002
95	A	95	ARG	1	0.826	0.897	4.583	43.862	44.016	-0.001	-0.011	-0.142	0.000
5	A	5	PRO	0	-0.004	0.016	8.027	0.457	0.457	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.021	-0.018	10.806	0.865	0.865	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.866	0.933	13.114	16.901	16.901	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.004	0.008	14.261	-0.416	-0.416	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.009	-0.009	16.048	0.524	0.524	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.000	0.000	19.326	-0.249	-0.249	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.002	0.000	21.443	0.400	0.400	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.025	-0.022	25.013	-0.178	-0.178	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.034	0.022	27.548	0.212	0.212	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.811	-0.912	30.909	-7.997	-7.997	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.038	-0.048	31.725	-0.164	-0.164	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.016	0.013	32.519	-0.201	-0.201	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.014	-0.006	31.768	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.921	-0.952	27.488	-10.351	-10.351	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.835	0.905	29.163	8.329	8.329	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.980	0.989	30.857	8.254	8.254	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.015	0.018	27.417	-0.173	-0.173	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.012	-0.001	25.209	-0.378	-0.378	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.841	-0.914	26.670	-9.090	-9.090	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.771	-0.841	28.643	-9.394	-9.394	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.032	0.000	23.367	-0.193	-0.193	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.886	0.960	21.735	12.378	12.378	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.844	0.924	24.965	9.352	9.352	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.027	-0.008	25.949	0.090	0.090	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	0.011	22.976	-0.193	-0.193	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.003	0.008	20.074	-0.676	-0.676	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.877	0.933	17.153	15.718	15.718	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.035	-0.027	17.184	0.246	0.246	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.003	0.001	18.188	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.027	-0.011	17.360	-0.485	-0.485	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.015	0.029	19.595	0.105	0.105	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.001	0.009	20.068	0.082	0.082	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.011	-0.007	23.189	0.286	0.286	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.001	0.004	25.908	-0.302	-0.302	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.944	0.969	28.359	8.789	8.789	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.051	0.020	31.087	-0.220	-0.220	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.926	-0.960	33.819	-8.124	-8.124	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.006	0.011	37.236	0.120	0.120	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.043	-0.007	34.602	0.078	0.078	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.828	0.892	36.237	7.040	7.040	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.008	-0.015	33.641	-0.247	-0.247	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.016	-0.010	28.165	0.141	0.141	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.914	0.954	31.180	8.502	8.502	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.042	-0.014	35.543	0.280	0.280	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.037	0.011	37.814	-0.105	-0.105	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.829	-0.881	40.573	-7.115	-7.115	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.037	0.007	36.153	-0.134	-0.134	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.906	-0.921	36.215	-7.270	-7.270	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.040	0.020	37.451	-0.098	-0.098	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.061	-0.031	32.566	0.058	0.058	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.032	0.017	30.863	0.102	0.102	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.037	-0.014	27.382	-0.154	-0.154	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.869	0.919	21.503	11.648	11.648	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.012	-0.002	21.629	-0.158	-0.158	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.844	-0.917	17.630	-13.870	-13.870	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.041	-0.055	17.715	-0.146	-0.146	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.008	0.015	11.220	-0.168	-0.168	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.014	-0.002	15.259	0.224	0.224	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.033	-0.007	16.001	-0.585	-0.585	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.844	-0.937	17.693	-15.685	-15.685	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.848	-0.917	19.818	-14.024	-14.024	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.054	-0.027	20.469	0.691	0.691	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.018	0.007	19.697	0.489	0.489	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.008	-0.002	21.776	0.508	0.508	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.907	0.967	24.601	12.427	12.427	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.003	-0.005	22.199	0.442	0.442	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.002	-0.005	23.652	0.387	0.387	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.026	0.000	27.008	0.236	0.236	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.814	0.892	29.456	9.098	9.098	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.021	-0.020	26.350	0.293	0.293	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.003	0.006	30.727	0.162	0.162	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.920	-0.964	33.014	-8.568	-8.568	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.902	-0.943	34.162	-7.737	-7.737	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.080	-0.065	32.361	0.208	0.208	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.045	0.009	29.891	0.143	0.143	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.045	-0.014	35.183	0.181	0.181	0.000	0.000	0.000	0.000
81	A	81	HIS	1	0.807	0.895	37.866	7.772	7.772	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.026	0.026	35.418	0.093	0.093	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.018	0.017	35.747	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.038	-0.024	29.996	-0.165	-0.165	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.001	0.015	27.309	0.056	0.056	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.004	-0.012	25.955	-0.207	-0.207	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.029	-0.004	20.581	0.458	0.458	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.009	-0.004	19.135	-0.266	-0.266	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.872	-0.928	16.087	-14.170	-14.170	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.012	-0.005	13.720	-0.130	-0.130	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.018	0.009	10.357	-0.432	-0.432	0.000	0.000	0.000	0.000
92	A	92	TRP	0	0.025	0.006	6.578	-1.113	-1.113	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.001	0.004	6.732	-0.840	-0.840	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.040	0.014	6.654	3.299	3.299	0.000	0.000	0.000	0.000
97	A	97	GLU	0	0.013	-0.047	7.489	3.194	3.194	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.897	0.967	9.751	25.682	25.682	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.044	-0.032	10.283	0.612	0.612	0.000	0.000	0.000	0.000
100	A	100	VAL	-1	-0.857	-0.896	13.964	-15.205	-15.205	0.000	0.000	0.000	0.000

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