FMO DATABASE

FMODB ID: 9R4V2

Calculation Name: 1V6P-A-Xray547

Preferred Name:

Target Type:

Ligand Name: copper (ii) ion | chloride ion | ethanol

Ligand 3-letter code: CU | CL | EOH

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V6P

Chain ID: A

ChEMBL ID:

UniProt ID: P60770

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	58
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-337885.607813
FMO2-HF: Nuclear repulsion	311342.220231
FMO2-HF: Total energy	-26543.387582
FMO2-MP2: Total energy	-26613.662577

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:LEU)

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

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.
-17.638	-6.602	15.048	-7.99	-18.091	-0.074

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.771 / q_NPA : 0.885

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	3	CYS	0	0.009	0.024	2.714	-1.975	0.650	2.981	-1.172	-4.433	-0.004
4	A	4	HIS	0	-0.008	-0.017	4.913	0.604	0.647	-0.001	-0.007	-0.034	0.000
17	A	17	CYS	0	-0.042	-0.008	2.698	8.383	10.204	0.457	-0.579	-1.698	0.000
18	A	18	SER	0	0.050	0.017	4.751	-2.131	-2.016	-0.001	-0.016	-0.097	0.000
19	A	19	GLY	0	0.015	-0.006	4.388	-5.367	-5.254	-0.001	-0.011	-0.100	0.000
21	A	21	GLU	-1	-0.867	-0.918	2.324	-31.810	-31.189	1.007	-0.411	-1.218	0.000
22	A	22	THR	0	-0.029	-0.030	2.573	-9.520	-7.872	1.662	-1.101	-2.208	-0.012
23	A	23	ASN	0	-0.079	-0.040	2.806	1.742	1.632	1.417	0.466	-1.773	-0.003
24	A	25	TYR	0	-0.059	-0.060	4.164	3.363	3.475	0.000	-0.017	-0.095	0.000
40	A	42	GLY	0	0.078	0.046	4.174	3.520	3.618	-0.001	-0.015	-0.082	0.000
53	A	56	THR	0	0.049	0.029	3.874	-1.693	-1.418	0.003	-0.054	-0.224	0.000
54	A	57	THR	0	0.020	0.004	3.139	-2.277	-1.247	0.261	-0.339	-0.953	-0.001
55	A	58	ASP	-1	-0.770	-0.893	2.110	-84.069	-81.553	7.253	-4.750	-5.020	-0.054
56	A	59	ARG	1	0.866	0.926	3.760	43.535	43.664	0.011	0.016	-0.156	0.000
5	A	5	ASN	0	0.033	0.005	8.675	0.080	0.080	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.040	0.055	11.186	0.217	0.217	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.036	0.006	14.509	0.589	0.589	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.038	-0.029	17.171	0.333	0.333	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.002	-0.006	18.100	-0.788	-0.788	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.014	0.014	17.945	-0.343	-0.343	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.051	0.012	17.671	-0.336	-0.336	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.023	-0.015	12.917	-0.168	-0.168	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.002	0.012	13.148	0.722	0.722	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.011	-0.019	7.159	-0.495	-0.495	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.037	-0.006	7.274	3.240	3.240	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.049	0.027	4.828	-5.341	-5.341	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.003	0.005	5.406	-1.296	-1.296	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.868	0.916	7.953	17.391	17.391	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.846	0.923	11.458	17.454	17.454	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.899	0.945	14.372	13.642	13.642	0.000	0.000	0.000	0.000
28	A	29	TRP	0	0.039	0.021	17.100	0.016	0.016	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.861	0.914	21.469	11.108	11.108	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.873	-0.934	25.043	-10.835	-10.835	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.015	-0.024	26.862	0.397	0.397	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.936	0.971	30.622	8.507	8.507	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.032	0.024	27.645	0.082	0.082	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.005	-0.004	22.459	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.933	0.996	20.720	12.675	12.675	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.033	-0.038	15.775	0.079	0.079	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.778	-0.846	13.403	-17.495	-17.495	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.750	0.860	10.362	19.201	19.201	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.058	0.031	8.354	0.757	0.757	0.000	0.000	0.000	0.000
41	A	43	CYS	0	-0.028	-0.050	6.087	-0.242	-0.242	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.026	0.010	8.674	1.199	1.199	0.000	0.000	0.000	0.000
43	A	45	SER	0	0.034	0.011	12.324	0.178	0.178	0.000	0.000	0.000	0.000
44	A	46	VAL	0	0.004	0.000	14.897	0.334	0.334	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.961	0.979	17.282	13.657	13.657	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.047	0.006	20.683	-0.126	-0.126	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.010	0.011	23.425	-0.098	-0.098	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.090	-0.035	17.402	-0.124	-0.124	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.823	-0.896	18.304	-12.437	-12.437	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.023	-0.025	11.498	-0.353	-0.353	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.036	-0.013	11.958	0.702	0.702	0.000	0.000	0.000	0.000
52	A	55	CYS	0	-0.053	0.012	5.506	5.146	5.146	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.026	-0.009	7.154	0.731	0.731	0.000	0.000	0.000	0.000
58	A	62	ASN	-1	-0.772	-0.861	8.895	-17.880	-17.880	0.000	0.000	0.000	0.000

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