FMO DATABASE

FMODB ID: 74Y8K

Calculation Name: 7NZC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid

Ligand 3-letter code: EPE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7NZC

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-06

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	61
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-357964.396789
FMO2-HF: Nuclear repulsion	333606.270163
FMO2-HF: Total energy	-24358.126627
FMO2-MP2: Total energy	-24430.659991

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:134:ARG)

Summations of interaction energy for fragment #1(A:134:ARG)

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.
11.755	14.378	0.105	-1.01	-1.718	-0.005

Interaction energy analysis for fragmet #1(A:134:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.836 / q_NPA : 1.906

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	136	LEU	0	0.042	0.022	3.182	-8.529	-6.268	0.089	-0.956	-1.394	-0.005
59	A	192	LYS	1	0.829	0.902	3.490	90.470	90.832	0.016	-0.054	-0.324	0.000
4	A	137	PRO	0	0.050	0.033	5.656	0.409	0.409	0.000	0.000	0.000	0.000
5	A	138	CYS	0	-0.055	-0.014	8.494	1.027	1.027	0.000	0.000	0.000	0.000
6	A	139	ALA	0	0.070	0.038	11.107	0.123	0.123	0.000	0.000	0.000	0.000
7	A	140	LYS	1	0.935	0.986	14.551	30.785	30.785	0.000	0.000	0.000	0.000
8	A	141	ALA	0	0.027	0.035	17.536	0.848	0.848	0.000	0.000	0.000	0.000
9	A	142	LEU	0	-0.054	-0.028	20.989	0.365	0.365	0.000	0.000	0.000	0.000
10	A	143	TYR	0	-0.031	-0.029	23.683	1.211	1.211	0.000	0.000	0.000	0.000
11	A	144	ASN	0	0.032	0.011	25.099	-1.367	-1.367	0.000	0.000	0.000	0.000
12	A	145	TYR	0	-0.033	-0.038	24.955	0.609	0.609	0.000	0.000	0.000	0.000
13	A	146	GLU	-1	-0.843	-0.917	26.464	-20.976	-20.976	0.000	0.000	0.000	0.000
14	A	147	GLY	0	0.020	0.016	28.387	0.518	0.518	0.000	0.000	0.000	0.000
15	A	148	LYS	1	0.893	0.937	30.452	17.715	17.715	0.000	0.000	0.000	0.000
16	A	149	GLU	-1	-0.876	-0.914	29.277	-18.295	-18.295	0.000	0.000	0.000	0.000
17	A	150	PRO	0	-0.036	-0.031	28.567	-0.641	-0.641	0.000	0.000	0.000	0.000
18	A	151	GLY	0	0.010	0.017	24.861	-0.665	-0.665	0.000	0.000	0.000	0.000
19	A	152	ASP	-1	-0.795	-0.884	24.219	-22.639	-22.639	0.000	0.000	0.000	0.000
20	A	153	LEU	0	-0.061	-0.023	18.685	-0.122	-0.122	0.000	0.000	0.000	0.000
21	A	154	LYS	1	0.813	0.897	23.046	21.346	21.346	0.000	0.000	0.000	0.000
22	A	155	PHE	0	-0.034	-0.017	21.729	-0.939	-0.939	0.000	0.000	0.000	0.000
23	A	156	SER	0	-0.004	-0.008	23.778	1.605	1.605	0.000	0.000	0.000	0.000
24	A	157	LYS	1	0.906	0.952	23.416	22.292	22.292	0.000	0.000	0.000	0.000
25	A	158	GLY	0	-0.056	-0.033	21.670	0.493	0.493	0.000	0.000	0.000	0.000
26	A	159	ASP	-1	-0.796	-0.884	19.996	-28.835	-28.835	0.000	0.000	0.000	0.000
27	A	160	ILE	0	-0.068	-0.044	13.489	-0.698	-0.698	0.000	0.000	0.000	0.000
28	A	161	ILE	0	0.021	0.022	15.650	-0.478	-0.478	0.000	0.000	0.000	0.000
29	A	162	ILE	0	-0.042	-0.021	9.661	-3.139	-3.139	0.000	0.000	0.000	0.000
30	A	163	LEU	0	-0.013	-0.005	11.426	3.051	3.051	0.000	0.000	0.000	0.000
31	A	164	ARG	1	0.757	0.851	8.185	46.409	46.409	0.000	0.000	0.000	0.000
32	A	165	ARG	1	0.996	0.994	12.951	27.926	27.926	0.000	0.000	0.000	0.000
33	A	166	GLN	0	-0.024	-0.008	15.483	-1.249	-1.249	0.000	0.000	0.000	0.000
34	A	167	VAL	0	-0.091	-0.046	18.010	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	168	ASP	-1	-0.780	-0.894	21.484	-23.229	-23.229	0.000	0.000	0.000	0.000
36	A	169	GLU	-1	-0.919	-0.957	22.146	-23.169	-23.169	0.000	0.000	0.000	0.000
37	A	170	ASN	0	-0.026	0.001	23.565	-0.341	-0.341	0.000	0.000	0.000	0.000
38	A	171	TRP	0	0.007	0.020	22.931	-0.428	-0.428	0.000	0.000	0.000	0.000
39	A	172	TYR	0	-0.001	-0.002	16.536	-1.027	-1.027	0.000	0.000	0.000	0.000
40	A	173	HIS	0	-0.048	-0.030	16.447	1.318	1.318	0.000	0.000	0.000	0.000
41	A	174	GLY	0	0.018	-0.010	15.023	-2.396	-2.396	0.000	0.000	0.000	0.000
42	A	175	GLU	-1	-0.802	-0.882	12.608	-40.941	-40.941	0.000	0.000	0.000	0.000
43	A	176	VAL	0	0.047	0.018	15.313	-2.026	-2.026	0.000	0.000	0.000	0.000
44	A	177	ASN	0	-0.035	-0.019	15.875	1.837	1.837	0.000	0.000	0.000	0.000
45	A	178	GLY	0	0.039	0.036	15.193	0.954	0.954	0.000	0.000	0.000	0.000
46	A	179	ILE	0	-0.022	-0.008	16.066	0.999	0.999	0.000	0.000	0.000	0.000
47	A	180	HIS	0	-0.018	-0.019	14.152	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	181	GLY	0	0.038	0.017	18.712	1.518	1.518	0.000	0.000	0.000	0.000
49	A	182	PHE	0	-0.039	-0.032	19.785	-1.868	-1.868	0.000	0.000	0.000	0.000
50	A	183	PHE	0	0.017	0.007	17.139	0.392	0.392	0.000	0.000	0.000	0.000
51	A	184	PRO	0	0.045	0.031	22.256	-0.814	-0.814	0.000	0.000	0.000	0.000
52	A	185	THR	0	-0.044	-0.043	20.143	-0.536	-0.536	0.000	0.000	0.000	0.000
53	A	186	ASN	0	0.023	0.002	21.237	-0.959	-0.959	0.000	0.000	0.000	0.000
54	A	187	PHE	0	-0.008	-0.011	23.272	0.732	0.732	0.000	0.000	0.000	0.000
55	A	188	VAL	0	-0.014	-0.003	17.849	-0.240	-0.240	0.000	0.000	0.000	0.000
56	A	189	GLN	0	-0.002	0.000	17.694	0.156	0.156	0.000	0.000	0.000	0.000
57	A	190	ILE	0	0.009	-0.002	12.983	-1.423	-1.423	0.000	0.000	0.000	0.000
58	A	191	ILE	0	-0.053	-0.016	10.500	0.795	0.795	0.000	0.000	0.000	0.000
60	A	193	PRO	0	0.035	0.018	9.697	0.815	0.815	0.000	0.000	0.000	0.000
61	A	194	LEU	-1	-0.901	-0.953	9.189	-56.847	-56.847	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:134:ARG)