FMO DATABASE

FMODB ID: YR9N2

Calculation Name: 2ESW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: mercury (ii) ion | chloride ion

Ligand 3-letter code: HG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ESW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ES28

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	60
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-345282.685914
FMO2-HF: Nuclear repulsion	321522.162439
FMO2-HF: Total energy	-23760.523475
FMO2-MP2: Total energy	-23831.808151

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-101.621	-97.567	5.112	-4.362	-4.804	-0.04

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.900

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	4	GLY	0	0.026	0.015	3.833	1.257	2.361	-0.009	-0.340	-0.755	0.001
33	A	34	THR	0	-0.031	-0.054	3.881	-0.158	0.069	0.000	-0.130	-0.097	0.000
34	A	35	ARG	1	0.813	0.884	2.193	20.294	22.904	5.122	-3.862	-3.869	-0.041
35	A	36	VAL	0	0.011	0.017	4.488	7.952	8.065	-0.001	-0.030	-0.083	0.000
4	A	5	SER	0	-0.031	-0.012	5.888	3.512	3.512	0.000	0.000	0.000	0.000
5	A	6	GLN	0	0.027	0.003	8.038	-2.247	-2.247	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.015	0.026	8.981	2.449	2.449	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.010	-0.007	10.222	-1.128	-1.128	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.036	0.021	12.611	0.791	0.791	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.880	0.933	14.980	14.426	14.426	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.031	0.040	18.266	0.110	0.110	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.856	0.919	19.626	13.689	13.689	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.040	-0.024	22.153	0.941	0.941	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.015	0.002	22.362	-0.600	-0.600	0.000	0.000	0.000	0.000
14	A	15	PHE	0	0.004	0.003	17.487	0.280	0.280	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.002	0.000	21.120	-0.428	-0.428	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.017	0.020	18.907	0.196	0.196	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.085	-0.068	19.518	0.852	0.852	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.011	-0.003	17.505	1.086	1.086	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.901	-0.976	18.733	-16.451	-16.451	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.912	-0.946	13.116	-21.627	-21.627	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.778	-0.856	13.314	-18.880	-18.880	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.071	-0.036	12.213	1.055	1.055	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.002	-0.018	15.352	0.611	0.611	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.051	-0.025	16.495	-0.296	-0.296	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.012	0.007	19.735	0.789	0.789	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.894	0.936	21.640	11.253	11.253	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.034	-0.016	22.418	0.489	0.489	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.772	-0.872	18.612	-14.566	-14.566	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.054	-0.033	15.874	-0.146	-0.146	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.001	0.016	11.260	0.075	0.075	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.009	0.007	9.599	-0.924	-0.924	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.012	0.002	6.774	-0.894	-0.894	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.906	-0.952	6.104	-39.624	-39.624	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.896	-0.930	8.491	-18.332	-18.332	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.026	-0.026	12.152	-0.183	-0.183	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.019	-0.007	14.104	0.848	0.848	0.000	0.000	0.000	0.000
40	A	41	TRP	0	0.016	0.025	12.497	0.623	0.623	0.000	0.000	0.000	0.000
41	A	42	TRP	0	0.011	-0.002	9.086	-2.257	-2.257	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.773	-0.841	5.314	-45.727	-45.727	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.031	0.009	7.146	-2.892	-2.892	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.010	0.007	8.357	1.384	1.384	0.000	0.000	0.000	0.000
45	A	46	HIS	0	-0.030	-0.040	10.761	1.232	1.232	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.036	-0.014	14.513	0.232	0.232	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.021	0.010	15.047	0.549	0.549	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.855	0.940	14.662	16.599	16.599	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.002	-0.026	8.112	0.211	0.211	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.033	0.025	10.532	1.171	1.171	0.000	0.000	0.000	0.000
51	A	52	TRP	0	-0.002	-0.010	6.856	-3.471	-3.471	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.012	-0.005	10.101	2.122	2.122	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.038	0.033	13.549	-1.216	-1.216	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.001	-0.017	13.616	0.876	0.876	0.000	0.000	0.000	0.000
55	A	56	ASN	0	0.001	-0.012	15.292	0.142	0.142	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.019	-0.016	18.076	1.178	1.178	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.015	-0.006	14.478	0.655	0.655	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.869	0.929	17.936	14.822	14.822	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.858	-0.935	15.035	-18.487	-18.487	0.000	0.000	0.000	0.000
60	A	61	ILE	-1	-0.993	-0.974	16.321	-15.838	-15.838	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)