FMO DATABASE

FMODB ID: 3ZZQL

Calculation Name: 3WPW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion

Ligand 3-letter code: ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3WPW

Chain ID: A

ChEMBL ID:

UniProt ID: O06874

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	149
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1478792.803386
FMO2-HF: Nuclear repulsion	1418493.537827
FMO2-HF: Total energy	-60299.265559
FMO2-MP2: Total energy	-60473.581852

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:154:SER)

Summations of interaction energy for fragment #1(A:154: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.
-71.134	-63.999	0.203	-3.091	-4.246	-0.025

Interaction energy analysis for fragmet #1(A:154:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / 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

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	156	GLU	-1	-0.885	-0.943	3.894	-37.715	-36.044	-0.001	-0.609	-1.061	-0.001
4	A	157	MET	0	-0.035	-0.006	2.965	6.014	7.595	0.067	-0.634	-1.015	-0.005
5	A	158	GLU	-1	-0.879	-0.937	4.497	-28.382	-28.076	-0.001	-0.034	-0.270	0.000
31	A	184	GLN	0	-0.049	-0.038	2.859	-20.711	-17.371	0.123	-1.726	-1.736	-0.018
149	A	302	GLN	-1	-0.858	-0.929	3.291	-34.582	-34.345	0.015	-0.088	-0.164	-0.001
6	A	159	THR	0	-0.014	-0.002	6.465	6.480	6.480	0.000	0.000	0.000	0.000
7	A	160	LEU	0	-0.028	-0.011	7.436	3.907	3.907	0.000	0.000	0.000	0.000
8	A	161	MET	0	-0.005	0.003	8.377	3.811	3.811	0.000	0.000	0.000	0.000
9	A	162	GLU	-1	-0.832	-0.933	10.242	-19.091	-19.091	0.000	0.000	0.000	0.000
10	A	163	SER	0	-0.117	-0.056	11.869	2.935	2.935	0.000	0.000	0.000	0.000
11	A	164	ILE	0	0.002	-0.010	11.402	1.802	1.802	0.000	0.000	0.000	0.000
12	A	165	LYS	1	0.911	0.969	14.257	20.326	20.326	0.000	0.000	0.000	0.000
13	A	166	LYS	1	0.938	0.974	15.634	20.065	20.065	0.000	0.000	0.000	0.000
14	A	167	ALA	0	-0.039	-0.017	17.533	0.925	0.925	0.000	0.000	0.000	0.000
15	A	168	LEU	0	-0.035	-0.017	17.820	0.831	0.831	0.000	0.000	0.000	0.000
16	A	169	GLU	-1	-0.891	-0.933	20.478	-13.794	-13.794	0.000	0.000	0.000	0.000
17	A	170	ARG	1	0.905	0.941	22.111	12.587	12.587	0.000	0.000	0.000	0.000
18	A	171	GLU	-1	-0.820	-0.922	22.593	-12.516	-12.516	0.000	0.000	0.000	0.000
19	A	172	ILE	0	-0.024	-0.004	18.200	0.023	0.023	0.000	0.000	0.000	0.000
20	A	173	GLU	-1	-0.939	-0.958	22.566	-11.190	-11.190	0.000	0.000	0.000	0.000
21	A	174	GLN	0	-0.067	-0.030	25.493	0.458	0.458	0.000	0.000	0.000	0.000
22	A	175	GLY	0	0.037	0.026	24.859	0.384	0.384	0.000	0.000	0.000	0.000
23	A	176	ALA	0	-0.104	-0.061	25.460	0.237	0.237	0.000	0.000	0.000	0.000
24	A	177	ILE	0	-0.021	-0.023	19.168	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	178	GLU	-1	-0.865	-0.924	17.778	-15.545	-15.545	0.000	0.000	0.000	0.000
26	A	179	VAL	0	-0.024	-0.028	13.178	-0.473	-0.473	0.000	0.000	0.000	0.000
27	A	180	GLU	-1	-0.862	-0.912	12.930	-18.705	-18.705	0.000	0.000	0.000	0.000
28	A	181	ASN	0	0.023	0.003	6.014	-0.392	-0.392	0.000	0.000	0.000	0.000
29	A	182	LEU	0	0.016	0.015	9.623	2.043	2.043	0.000	0.000	0.000	0.000
30	A	183	GLY	0	0.034	0.019	8.449	0.761	0.761	0.000	0.000	0.000	0.000
32	A	185	GLN	0	0.019	0.013	5.934	1.104	1.104	0.000	0.000	0.000	0.000
33	A	186	ILE	0	0.004	0.024	7.259	0.663	0.663	0.000	0.000	0.000	0.000
34	A	187	VAL	0	-0.018	-0.013	9.696	1.118	1.118	0.000	0.000	0.000	0.000
35	A	188	ILE	0	0.013	0.016	13.482	0.302	0.302	0.000	0.000	0.000	0.000
36	A	189	ARG	1	0.831	0.896	15.977	17.428	17.428	0.000	0.000	0.000	0.000
37	A	190	MET	0	-0.008	-0.002	19.570	0.073	0.073	0.000	0.000	0.000	0.000
38	A	191	ARG	1	0.828	0.921	22.609	11.566	11.566	0.000	0.000	0.000	0.000
39	A	192	GLU	-1	-0.689	-0.811	26.138	-9.731	-9.731	0.000	0.000	0.000	0.000
40	A	193	LYS	1	0.992	0.989	29.205	9.881	9.881	0.000	0.000	0.000	0.000
41	A	194	GLY	0	0.007	0.003	30.085	-0.196	-0.196	0.000	0.000	0.000	0.000
42	A	195	ALA	0	0.006	0.013	26.941	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	196	PHE	0	0.004	-0.014	26.291	0.035	0.035	0.000	0.000	0.000	0.000
44	A	197	PRO	0	-0.046	-0.010	31.465	0.124	0.124	0.000	0.000	0.000	0.000
45	A	198	GLU	-1	-0.837	-0.912	34.205	-8.862	-8.862	0.000	0.000	0.000	0.000
46	A	199	GLY	0	0.018	0.010	34.967	0.215	0.215	0.000	0.000	0.000	0.000
47	A	200	SER	0	-0.016	-0.001	34.995	0.021	0.021	0.000	0.000	0.000	0.000
48	A	201	ALA	0	0.068	0.026	31.261	-0.304	-0.304	0.000	0.000	0.000	0.000
49	A	202	PHE	0	-0.034	-0.009	31.022	-0.313	-0.313	0.000	0.000	0.000	0.000
50	A	203	LEU	0	0.059	0.029	26.438	0.063	0.063	0.000	0.000	0.000	0.000
51	A	204	GLN	0	0.012	-0.008	30.349	0.223	0.223	0.000	0.000	0.000	0.000
52	A	205	PRO	0	-0.015	-0.030	30.634	-0.325	-0.325	0.000	0.000	0.000	0.000
53	A	206	LYS	1	0.965	0.976	30.282	9.292	9.292	0.000	0.000	0.000	0.000
54	A	207	PHE	0	0.078	0.041	23.553	-0.172	-0.172	0.000	0.000	0.000	0.000
55	A	208	ARG	1	0.854	0.956	25.896	9.715	9.715	0.000	0.000	0.000	0.000
56	A	209	PRO	0	-0.026	-0.024	25.661	-0.385	-0.385	0.000	0.000	0.000	0.000
57	A	210	LEU	0	0.008	0.028	21.751	-0.392	-0.392	0.000	0.000	0.000	0.000
58	A	211	VAL	0	0.049	0.018	21.349	-0.687	-0.687	0.000	0.000	0.000	0.000
59	A	212	ARG	1	0.895	0.942	20.580	10.980	10.980	0.000	0.000	0.000	0.000
60	A	213	GLN	0	0.015	0.008	20.105	-0.488	-0.488	0.000	0.000	0.000	0.000
61	A	214	ILE	0	0.031	0.013	15.799	-0.780	-0.780	0.000	0.000	0.000	0.000
62	A	215	ALA	0	0.007	-0.002	15.963	-1.225	-1.225	0.000	0.000	0.000	0.000
63	A	216	GLU	-1	-0.904	-0.981	16.620	-15.678	-15.678	0.000	0.000	0.000	0.000
64	A	217	LEU	0	-0.047	-0.007	14.045	-0.550	-0.550	0.000	0.000	0.000	0.000
65	A	218	VAL	0	0.028	0.010	11.645	-1.603	-1.603	0.000	0.000	0.000	0.000
66	A	219	LYS	1	0.749	0.895	12.153	16.401	16.401	0.000	0.000	0.000	0.000
67	A	220	ASP	-1	-0.878	-0.936	13.332	-19.076	-19.076	0.000	0.000	0.000	0.000
68	A	221	VAL	0	-0.012	0.010	6.929	-1.428	-1.428	0.000	0.000	0.000	0.000
69	A	222	PRO	0	-0.020	-0.025	7.084	1.938	1.938	0.000	0.000	0.000	0.000
70	A	223	GLY	0	0.092	0.057	8.867	-0.934	-0.934	0.000	0.000	0.000	0.000
71	A	224	ILE	0	-0.095	-0.041	9.885	2.842	2.842	0.000	0.000	0.000	0.000
72	A	225	VAL	0	0.018	0.007	11.803	-1.449	-1.449	0.000	0.000	0.000	0.000
73	A	226	ARG	1	0.930	0.964	14.317	21.625	21.625	0.000	0.000	0.000	0.000
74	A	227	VAL	0	0.019	0.015	16.377	-0.251	-0.251	0.000	0.000	0.000	0.000
75	A	228	SER	0	-0.039	-0.024	18.849	0.352	0.352	0.000	0.000	0.000	0.000
76	A	229	GLY	0	0.038	0.036	21.083	-0.081	-0.081	0.000	0.000	0.000	0.000
77	A	230	HIS	0	-0.035	-0.027	20.903	0.210	0.210	0.000	0.000	0.000	0.000
78	A	231	THR	0	-0.041	-0.039	26.330	0.222	0.222	0.000	0.000	0.000	0.000
79	A	232	ASP	-1	-0.792	-0.886	29.471	-9.564	-9.564	0.000	0.000	0.000	0.000
80	A	233	ASN	0	0.026	-0.005	32.064	0.072	0.072	0.000	0.000	0.000	0.000
81	A	234	ARG	1	0.903	0.971	34.493	8.434	8.434	0.000	0.000	0.000	0.000
82	A	235	PRO	0	-0.011	0.008	36.765	-0.196	-0.196	0.000	0.000	0.000	0.000
83	A	236	LEU	0	-0.043	-0.023	35.770	0.078	0.078	0.000	0.000	0.000	0.000
84	A	237	ASP	-1	-0.879	-0.936	39.357	-7.280	-7.280	0.000	0.000	0.000	0.000
85	A	238	SER	0	-0.060	-0.038	39.987	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	239	GLU	-1	-0.914	-0.959	42.256	-6.833	-6.833	0.000	0.000	0.000	0.000
87	A	240	LEU	0	-0.073	-0.023	38.872	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	241	TYR	0	0.008	-0.009	34.876	-0.206	-0.206	0.000	0.000	0.000	0.000
89	A	242	ARG	1	0.933	0.954	35.772	8.738	8.738	0.000	0.000	0.000	0.000
90	A	243	SER	0	0.022	0.004	35.144	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	244	ASN	0	0.108	0.043	32.244	-0.067	-0.067	0.000	0.000	0.000	0.000
92	A	245	TRP	0	0.032	0.043	27.838	-0.393	-0.393	0.000	0.000	0.000	0.000
93	A	246	ASP	-1	-0.876	-0.904	30.477	-9.432	-9.432	0.000	0.000	0.000	0.000
94	A	247	LEU	0	0.032	0.022	31.698	-0.237	-0.237	0.000	0.000	0.000	0.000
95	A	248	SER	0	-0.028	-0.034	27.204	-0.338	-0.338	0.000	0.000	0.000	0.000
96	A	249	SER	0	-0.006	-0.028	27.055	-0.570	-0.570	0.000	0.000	0.000	0.000
97	A	250	GLN	0	0.003	-0.006	27.494	-0.395	-0.395	0.000	0.000	0.000	0.000
98	A	251	ARG	1	0.758	0.873	27.098	10.323	10.323	0.000	0.000	0.000	0.000
99	A	252	ALA	0	0.013	0.008	23.234	-0.292	-0.292	0.000	0.000	0.000	0.000
100	A	253	VAL	0	-0.009	-0.004	24.052	-0.446	-0.446	0.000	0.000	0.000	0.000
101	A	254	SER	0	-0.030	-0.026	26.269	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	255	VAL	0	-0.012	-0.001	21.378	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	256	ALA	0	0.021	0.007	21.756	-0.314	-0.314	0.000	0.000	0.000	0.000
104	A	257	GLN	0	0.025	0.003	22.793	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	258	GLU	-1	-0.837	-0.904	24.919	-10.841	-10.841	0.000	0.000	0.000	0.000
106	A	259	MET	0	-0.030	-0.009	16.555	-0.095	-0.095	0.000	0.000	0.000	0.000
107	A	260	GLU	-1	-0.879	-0.932	21.605	-13.030	-13.030	0.000	0.000	0.000	0.000
108	A	261	LYS	1	0.813	0.903	22.929	11.321	11.321	0.000	0.000	0.000	0.000
109	A	262	VAL	0	-0.035	0.003	20.080	0.417	0.417	0.000	0.000	0.000	0.000
110	A	263	ARG	1	0.985	0.990	20.764	13.926	13.926	0.000	0.000	0.000	0.000
111	A	264	GLY	0	0.000	-0.017	20.069	-0.274	-0.274	0.000	0.000	0.000	0.000
112	A	265	PHE	0	0.024	0.021	15.845	-1.086	-1.086	0.000	0.000	0.000	0.000
113	A	266	SER	0	-0.030	-0.016	17.394	1.000	1.000	0.000	0.000	0.000	0.000
114	A	267	HIS	0	0.025	-0.008	18.652	-0.507	-0.507	0.000	0.000	0.000	0.000
115	A	268	GLN	0	0.036	0.021	18.696	0.179	0.179	0.000	0.000	0.000	0.000
116	A	269	ARG	1	0.785	0.901	10.809	24.749	24.749	0.000	0.000	0.000	0.000
117	A	270	LEU	0	0.029	0.036	15.916	-0.953	-0.953	0.000	0.000	0.000	0.000
118	A	271	ARG	1	0.788	0.879	17.445	17.327	17.327	0.000	0.000	0.000	0.000
119	A	272	VAL	0	0.026	0.015	19.381	-0.325	-0.325	0.000	0.000	0.000	0.000
120	A	273	ARG	1	0.806	0.892	19.529	15.715	15.715	0.000	0.000	0.000	0.000
121	A	274	GLY	0	0.064	0.037	23.296	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	275	MET	0	-0.063	-0.022	22.843	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	276	ALA	0	-0.028	-0.001	26.134	0.212	0.212	0.000	0.000	0.000	0.000
124	A	277	ASP	-1	-0.872	-0.938	28.094	-10.353	-10.353	0.000	0.000	0.000	0.000
125	A	278	THR	0	-0.050	-0.044	26.829	-0.201	-0.201	0.000	0.000	0.000	0.000
126	A	279	GLU	-1	-0.810	-0.895	21.121	-15.543	-15.543	0.000	0.000	0.000	0.000
127	A	280	PRO	0	-0.028	-0.003	24.693	-0.235	-0.235	0.000	0.000	0.000	0.000
128	A	281	LEU	0	-0.006	-0.002	21.437	-0.417	-0.417	0.000	0.000	0.000	0.000
129	A	282	LEU	0	-0.013	-0.001	24.643	0.036	0.036	0.000	0.000	0.000	0.000
130	A	283	PRO	0	0.026	0.031	28.036	0.051	0.051	0.000	0.000	0.000	0.000
131	A	284	ASN	0	0.050	0.020	31.325	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	285	ASP	-1	-0.859	-0.933	33.641	-8.992	-8.992	0.000	0.000	0.000	0.000
133	A	286	SER	0	0.004	0.000	34.410	0.258	0.258	0.000	0.000	0.000	0.000
134	A	287	ASP	-1	-0.812	-0.905	35.230	-8.369	-8.369	0.000	0.000	0.000	0.000
135	A	288	ASP	-1	-0.918	-0.948	33.070	-9.180	-9.180	0.000	0.000	0.000	0.000
136	A	289	ASN	0	-0.018	-0.022	30.654	-0.478	-0.478	0.000	0.000	0.000	0.000
137	A	290	ARG	1	0.769	0.870	30.376	8.319	8.319	0.000	0.000	0.000	0.000
138	A	291	ALA	0	0.024	0.002	31.293	-0.264	-0.264	0.000	0.000	0.000	0.000
139	A	292	LEU	0	-0.060	-0.029	26.756	-0.325	-0.325	0.000	0.000	0.000	0.000
140	A	293	ASN	0	0.016	-0.004	26.620	-0.927	-0.927	0.000	0.000	0.000	0.000
141	A	294	ARG	1	0.739	0.844	27.180	9.096	9.096	0.000	0.000	0.000	0.000
142	A	295	ARG	1	0.718	0.853	21.802	13.755	13.755	0.000	0.000	0.000	0.000
143	A	296	VAL	0	-0.005	-0.013	21.842	0.134	0.134	0.000	0.000	0.000	0.000
144	A	297	GLU	-1	-0.791	-0.884	18.028	-16.450	-16.450	0.000	0.000	0.000	0.000
145	A	298	ILE	0	-0.015	-0.021	14.979	0.369	0.369	0.000	0.000	0.000	0.000
146	A	299	SER	0	-0.061	-0.038	12.938	-1.054	-1.054	0.000	0.000	0.000	0.000
147	A	300	ILE	0	0.021	0.008	8.402	1.049	1.049	0.000	0.000	0.000	0.000
148	A	301	MET	0	-0.035	-0.026	8.151	-1.738	-1.738	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:154:SER)