FMO DATABASE

FMODB ID: 4YL8N

Calculation Name: 2CCX-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CCX

Chain ID: A

ChEMBL ID:

UniProt ID: P01467

Base Structure: SolutionNMR

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	56
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-333277.200656
FMO2-HF: Nuclear repulsion	306781.348599
FMO2-HF: Total energy	-26495.852057
FMO2-MP2: Total energy	-26563.189257

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.
134.181	142.424	12.305	-5.15	-15.395	-0.05

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 : 0.842 / q_NPA : 0.922

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	-0.035	-0.013	2.901	-7.347	-4.344	3.858	-1.919	-4.942	-0.011
4	A	4	ASN	0	0.049	0.008	4.733	-0.768	-0.712	-0.001	-0.008	-0.046	0.000
13	A	13	THR	0	0.013	0.003	4.780	-6.472	-6.386	-0.001	-0.024	-0.060	0.000
14	A	14	CYS	0	-0.029	0.018	2.603	2.368	4.051	2.258	-0.912	-3.030	-0.005
15	A	15	PRO	0	0.048	0.034	4.432	-4.994	-4.873	-0.001	-0.030	-0.089	0.000
19	A	19	ASN	0	0.001	-0.004	2.664	-8.531	-7.923	0.357	-0.183	-0.782	0.001
20	A	20	LEU	0	0.050	0.045	2.491	-4.827	-4.335	3.015	-1.025	-2.482	-0.017
21	A	22	TYR	0	0.028	0.007	3.924	3.574	3.683	0.003	-0.011	-0.101	0.000
51	A	54	CYS	0	0.015	0.034	4.626	5.131	5.250	-0.002	-0.005	-0.112	0.000
52	A	55	ASN	0	0.063	0.024	3.145	-2.007	-1.553	0.070	-0.130	-0.393	0.000
53	A	56	THR	0	0.068	0.039	3.456	-2.786	-1.898	0.073	-0.203	-0.758	-0.001
54	A	57	ASN	0	-0.013	-0.030	2.391	-11.372	-9.837	2.595	-1.781	-2.348	-0.016
55	A	58	LYS	1	0.892	0.946	3.189	34.856	33.945	0.081	1.081	-0.252	-0.001
5	A	5	GLN	0	0.031	0.020	8.567	-1.091	-1.091	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.048	-0.027	11.670	0.038	0.038	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.088	0.048	14.813	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.029	0.036	16.017	-0.126	-0.126	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.032	0.011	13.826	-1.403	-1.403	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.006	-0.023	13.641	-0.626	-0.626	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.003	-0.005	8.190	-4.129	-4.129	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.904	0.938	7.412	26.815	26.815	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.998	0.984	5.922	31.868	31.868	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.006	-0.002	6.757	4.130	4.130	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.862	0.933	6.402	29.453	29.453	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.912	0.944	7.752	20.586	20.586	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.045	-0.007	11.054	0.575	0.575	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.008	-0.014	14.397	0.081	0.081	0.000	0.000	0.000	0.000
25	A	26	MET	0	0.071	0.027	17.572	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.922	0.960	21.262	10.321	10.321	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.017	-0.013	22.843	0.237	0.237	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.066	0.030	23.918	0.291	0.291	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.049	-0.001	19.450	-0.347	-0.347	0.000	0.000	0.000	0.000
30	A	31	MET	0	0.001	0.000	19.916	-0.411	-0.411	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.064	0.018	19.123	-0.444	-0.444	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.020	-0.010	13.869	-0.103	-0.103	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.007	0.007	15.489	-0.694	-0.694	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.948	0.963	14.306	15.474	15.474	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.862	0.923	10.118	20.579	20.579	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.023	-0.010	8.098	0.892	0.892	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.066	-0.029	5.129	3.592	3.592	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.811	-0.912	5.810	-26.526	-26.526	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.030	0.026	8.419	-0.431	-0.431	0.000	0.000	0.000	0.000
40	A	42	CYS	0	-0.029	-0.022	8.190	-1.106	-1.106	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.001	0.012	10.312	1.215	1.215	0.000	0.000	0.000	0.000
42	A	44	LYS	1	1.009	0.987	13.429	14.259	14.259	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.007	-0.009	16.410	0.041	0.041	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.025	-0.016	18.278	0.466	0.466	0.000	0.000	0.000	0.000
45	A	47	LEU	0	0.041	0.025	21.743	-0.072	-0.072	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.075	0.025	23.178	0.106	0.106	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.020	0.004	17.928	-0.146	-0.146	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.950	0.972	15.611	15.550	15.550	0.000	0.000	0.000	0.000
49	A	51	TYR	0	0.059	0.026	12.494	-0.725	-0.725	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.015	-0.001	11.168	1.198	1.198	0.000	0.000	0.000	0.000
56	A	60	ASN	-1	-0.738	-0.834	6.356	-21.951	-21.951	0.000	0.000	0.000	0.000

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