FMO DATABASE

FMODB ID: N6VQQ

Calculation Name: 1RH7-A-Xray547

Preferred Name:

Target Type:

Ligand Name: hexaethylene glycol | platinum (ii) ion

Ligand 3-letter code: P6G | PT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1RH7

Chain ID: A

ChEMBL ID:

UniProt ID: Q99P86

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	76
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-403922.39295
FMO2-HF: Nuclear repulsion	370065.463062
FMO2-HF: Total energy	-33856.929888
FMO2-MP2: Total energy	-33942.949996

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:CYS)

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

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.
-1.373	1.805	-0.025	-1.801	-1.351	0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.001

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	4	PHE	0	-0.059	-0.027	3.885	-2.729	0.255	-0.023	-1.771	-1.190	0.007
5	A	6	SER	0	0.051	0.003	4.688	0.850	0.973	-0.001	-0.009	-0.112	0.000
9	A	10	GLN	0	-0.035	-0.023	4.406	-1.553	-1.482	-0.001	-0.021	-0.049	0.000
4	A	5	GLU	-1	-0.879	-0.921	6.474	-1.011	-1.011	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.056	-0.014	4.911	0.736	0.736	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.012	0.007	6.098	1.155	1.155	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.840	-0.920	9.457	-1.520	-1.520	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.894	0.951	9.016	2.036	2.036	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.049	0.024	12.067	0.308	0.308	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.949	0.965	12.383	-0.078	-0.078	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.882	-0.917	12.276	0.083	0.083	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.023	0.012	14.375	0.073	0.073	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.024	-0.015	17.241	0.078	0.078	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.025	-0.014	16.899	0.013	0.013	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.783	0.880	14.684	0.179	0.179	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.006	0.016	20.662	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.873	-0.940	23.233	-0.135	-0.135	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.058	-0.033	25.070	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.844	0.929	27.640	0.139	0.139	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.013	0.006	31.123	0.026	0.026	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.013	0.003	34.221	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.020	-0.001	37.858	0.013	0.013	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.026	-0.033	40.658	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.006	0.009	44.377	0.008	0.008	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.003	-0.017	47.815	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.009	0.028	51.523	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.014	-0.018	54.172	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.040	-0.018	57.763	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.031	0.018	61.102	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.016	0.014	64.609	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.845	0.894	64.217	0.011	0.011	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.005	-0.006	61.091	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.019	0.019	57.072	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.007	-0.013	55.106	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	CYS	0	-0.034	-0.005	48.068	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.008	-0.001	48.408	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.027	0.013	48.127	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.001	-0.001	44.139	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.070	-0.036	43.444	0.005	0.005	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.018	0.022	43.848	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.026	0.004	46.492	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.050	-0.042	45.002	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.016	0.013	48.300	0.006	0.006	0.000	0.000	0.000	0.000
46	A	47	CYS	0	-0.085	0.005	51.838	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.021	0.000	55.282	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	CYS	0	-0.021	-0.014	57.722	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.068	0.040	61.499	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.056	-0.065	64.809	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.014	0.030	63.525	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.026	-0.006	63.439	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.061	0.025	59.693	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.017	-0.007	59.707	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	TRP	0	0.038	0.000	53.134	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.782	-0.847	57.828	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.027	0.005	52.082	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.851	0.903	55.945	0.022	0.022	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.012	-0.012	55.178	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.018	0.020	51.032	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.004	0.014	50.427	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.025	0.011	52.425	0.003	0.003	0.000	0.000	0.000	0.000
63	A	65	HIS	0	-0.010	-0.019	57.088	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	67	GLN	0	-0.079	-0.056	62.243	0.001	0.001	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.011	0.011	67.650	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	70	VAL	0	0.039	0.025	70.927	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	71	MET	0	-0.069	-0.030	65.211	0.001	0.001	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.846	-0.897	66.409	0.005	0.005	0.000	0.000	0.000	0.000
69	A	73	TRP	0	-0.004	-0.011	59.226	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.062	0.034	60.280	0.003	0.003	0.000	0.000	0.000	0.000
71	A	75	SER	0	-0.023	-0.021	55.907	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.063	0.022	53.085	0.001	0.001	0.000	0.000	0.000	0.000
73	A	77	ARG	1	0.917	0.962	46.683	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	80	ARG	1	0.905	0.952	38.914	0.070	0.070	0.000	0.000	0.000	0.000
75	A	81	MET	0	0.027	0.019	35.581	0.011	0.011	0.000	0.000	0.000	0.000
76	A	82	ALA	-1	-0.810	-0.891	34.151	-0.085	-0.085	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:2:CYS)