FMO DATABASE

FMODB ID: VV7Z1

Calculation Name: 2CU7-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CU7

Chain ID: A

ChEMBL ID:

UniProt ID: Q5VVJ2

Base Structure: SolutionNMR

Registration Date: 2025-10-03

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	72
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-401497.577115
FMO2-HF: Nuclear repulsion	373315.679547
FMO2-HF: Total energy	-28181.897568
FMO2-MP2: Total energy	-28265.340657

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:GLY)

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

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.
9.544	13.559	12.445	-8.878	-7.583	-0.098

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.926

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	SER	0	-0.032	-0.034	3.850	3.408	4.243	-0.011	-0.359	-0.466	0.000
65	A	65	GLU	-1	-0.792	-0.870	1.914	-120.286	-118.130	12.433	-8.051	-6.538	-0.095
66	A	66	THR	0	0.001	-0.013	3.565	9.148	9.258	-0.001	-0.058	-0.052	0.000
67	A	67	PRO	0	-0.038	-0.015	3.346	-17.570	-16.817	0.026	-0.380	-0.399	-0.003
68	A	68	ASN	0	-0.021	-0.010	4.894	8.265	8.281	-0.001	-0.002	-0.013	0.000
69	A	69	GLN	0	-0.026	-0.021	4.144	-10.825	-10.680	-0.001	-0.028	-0.115	0.000
4	A	4	GLY	0	0.046	0.032	6.932	0.961	0.961	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.080	-0.042	10.744	0.380	0.380	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.032	0.015	14.053	0.480	0.480	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.024	-0.001	16.722	0.969	0.969	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.022	0.026	18.763	0.240	0.240	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.022	0.016	16.682	-1.319	-1.319	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.012	0.006	16.838	0.833	0.833	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.929	0.951	14.699	18.900	18.900	0.000	0.000	0.000	0.000
12	A	12	TRP	0	-0.019	-0.013	19.443	0.827	0.827	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.023	-0.009	21.888	-0.328	-0.328	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.003	-0.016	24.715	-0.254	-0.254	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.811	-0.895	26.267	-9.920	-9.920	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.780	-0.872	25.534	-12.162	-12.162	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.897	0.946	20.826	14.450	14.450	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.869	-0.926	25.401	-10.210	-10.210	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.035	0.023	28.782	0.233	0.233	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.039	-0.032	24.076	0.090	0.090	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.860	-0.903	25.901	-12.149	-12.149	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.027	0.025	28.392	0.339	0.339	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.019	-0.006	31.317	0.298	0.298	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.075	-0.043	26.038	0.128	0.128	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.016	-0.006	30.003	0.114	0.114	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.934	0.992	32.419	8.403	8.403	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.027	-0.032	33.736	0.352	0.352	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.076	0.050	32.170	0.114	0.114	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.953	0.972	23.181	12.191	12.191	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.936	0.970	29.605	8.662	8.662	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.093	0.025	25.154	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.005	0.009	29.027	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.936	0.982	32.138	8.493	8.493	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.034	0.032	27.978	0.078	0.078	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.036	-0.038	28.835	0.087	0.087	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.931	0.965	30.246	8.958	8.958	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.004	0.009	32.528	0.152	0.152	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.002	0.004	27.368	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.049	0.041	31.465	0.055	0.055	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.025	-0.034	27.761	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.817	0.926	22.978	12.122	12.122	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.058	0.012	26.096	0.387	0.387	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.026	-0.016	26.415	-0.364	-0.364	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.006	0.012	23.638	-0.332	-0.332	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.093	0.050	21.617	-0.414	-0.414	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.020	0.017	21.707	-0.587	-0.587	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.923	0.965	22.994	12.257	12.257	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.010	-0.006	17.884	-0.449	-0.449	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.019	0.011	18.259	-1.012	-1.012	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.008	0.005	19.460	-0.325	-0.325	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.908	0.953	15.389	17.142	17.142	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.031	-0.015	14.102	0.026	0.026	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.015	-0.038	15.924	-0.981	-0.981	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.011	-0.016	18.186	-0.144	-0.144	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.836	0.905	9.159	28.461	28.461	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.005	0.011	13.750	-2.129	-2.129	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.855	0.948	15.466	13.929	13.929	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.025	0.007	16.064	0.669	0.669	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.987	0.983	13.872	18.392	18.392	0.000	0.000	0.000	0.000
60	A	60	CYS	0	0.016	0.006	9.269	0.483	0.483	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.064	0.026	11.414	0.522	0.522	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.011	-0.012	12.044	-0.906	-0.906	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.853	-0.916	7.568	-29.105	-29.105	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.901	0.951	7.951	22.099	22.099	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.856	0.929	6.001	28.325	28.325	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.011	-0.002	9.171	-0.192	-0.192	0.000	0.000	0.000	0.000
72	A	72	GLY	-1	-0.834	-0.897	12.119	-20.825	-20.825	0.000	0.000	0.000	0.000

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