FMO DATABASE

FMODB ID: NL2JQ

Calculation Name: 2CKC-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CKC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9P2D1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-306586.708806
FMO2-HF: Nuclear repulsion	282922.361459
FMO2-HF: Total energy	-23664.347347
FMO2-MP2: Total energy	-23734.254992

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:2563:LEU)

Summations of interaction energy for fragment #1(A:2563: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.
-27.276	-18.991	4.073	-3.862	-8.493	-0.031

Interaction energy analysis for fragmet #1(A:2563:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.809 / q_NPA : 0.903

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	2565	PRO	0	0.020	0.005	3.196	-0.878	1.063	0.084	-0.890	-1.134	-0.004
4	A	2566	ASP	-1	-0.844	-0.931	5.149	-24.132	-23.983	-0.001	-0.004	-0.144	0.000
5	A	2567	THR	0	-0.020	-0.005	2.625	-5.898	-3.591	1.168	-1.271	-2.203	-0.010
6	A	2568	ARG	1	0.837	0.923	4.486	25.995	26.098	-0.001	-0.014	-0.088	0.000
7	A	2569	ILE	0	-0.014	-0.014	2.355	-3.004	-2.669	0.757	-0.155	-0.938	-0.001
26	A	2588	ASN	0	-0.029	-0.022	2.744	-2.239	-0.717	1.820	-0.969	-2.372	-0.010
27	A	2589	LYS	1	0.859	0.913	4.938	24.576	24.633	-0.001	-0.003	-0.053	0.000
46	A	2608	TYR	0	0.019	0.004	3.306	-4.459	-2.864	0.247	-0.513	-1.329	-0.006
47	A	2609	VAL	0	0.022	-0.006	4.742	1.090	1.160	-0.001	-0.006	-0.062	0.000
49	A	2611	LYS	1	0.832	0.895	3.409	48.316	48.522	0.001	-0.037	-0.170	0.000
8	A	2570	PRO	0	0.002	0.015	6.215	2.152	2.152	0.000	0.000	0.000	0.000
9	A	2571	VAL	0	-0.033	-0.017	9.556	-0.160	-0.160	0.000	0.000	0.000	0.000
10	A	2572	ILE	0	0.028	0.006	12.011	0.651	0.651	0.000	0.000	0.000	0.000
11	A	2573	ASN	0	-0.007	-0.001	15.807	-0.648	-0.648	0.000	0.000	0.000	0.000
12	A	2574	LEU	0	-0.018	-0.005	18.322	0.385	0.385	0.000	0.000	0.000	0.000
13	A	2575	GLU	-1	-0.877	-0.955	20.976	-11.693	-11.693	0.000	0.000	0.000	0.000
14	A	2576	ASP	-1	-0.913	-0.939	21.786	-11.610	-11.610	0.000	0.000	0.000	0.000
15	A	2577	GLY	0	-0.021	0.001	22.159	0.196	0.196	0.000	0.000	0.000	0.000
16	A	2578	THR	0	-0.047	-0.016	18.430	-0.349	-0.349	0.000	0.000	0.000	0.000
17	A	2579	ARG	1	0.851	0.878	15.771	15.185	15.185	0.000	0.000	0.000	0.000
18	A	2580	LEU	0	-0.001	0.017	13.402	0.270	0.270	0.000	0.000	0.000	0.000
19	A	2581	VAL	0	0.021	-0.014	11.839	-1.424	-1.424	0.000	0.000	0.000	0.000
20	A	2582	GLY	0	0.022	0.017	11.788	0.640	0.640	0.000	0.000	0.000	0.000
21	A	2583	GLU	-1	-0.921	-0.976	11.071	-20.158	-20.158	0.000	0.000	0.000	0.000
22	A	2584	ASP	-1	-0.890	-0.951	13.261	-16.340	-16.340	0.000	0.000	0.000	0.000
23	A	2585	ALA	0	-0.073	-0.014	9.272	0.273	0.273	0.000	0.000	0.000	0.000
24	A	2586	PRO	0	-0.001	0.008	9.149	-0.430	-0.430	0.000	0.000	0.000	0.000
25	A	2587	LYS	1	0.942	0.974	7.528	20.473	20.473	0.000	0.000	0.000	0.000
28	A	2590	ASP	-1	-0.775	-0.877	7.492	-21.273	-21.273	0.000	0.000	0.000	0.000
29	A	2591	LEU	0	-0.033	0.006	6.301	1.947	1.947	0.000	0.000	0.000	0.000
30	A	2592	VAL	0	0.033	-0.003	7.723	1.711	1.711	0.000	0.000	0.000	0.000
31	A	2593	GLU	-1	-0.964	-0.976	10.393	-17.405	-17.405	0.000	0.000	0.000	0.000
32	A	2594	TRP	0	0.011	-0.013	12.332	1.046	1.046	0.000	0.000	0.000	0.000
33	A	2595	LEU	0	0.018	-0.002	10.102	0.986	0.986	0.000	0.000	0.000	0.000
34	A	2596	LYS	1	0.883	0.951	14.058	17.991	17.991	0.000	0.000	0.000	0.000
35	A	2597	LEU	0	-0.029	-0.005	16.934	0.865	0.865	0.000	0.000	0.000	0.000
36	A	2598	HIS	1	0.835	0.938	16.258	15.075	15.075	0.000	0.000	0.000	0.000
37	A	2599	PRO	0	0.047	0.018	16.742	-0.636	-0.636	0.000	0.000	0.000	0.000
38	A	2600	THR	0	-0.056	-0.037	18.642	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	2601	TYR	0	0.015	0.007	11.008	-0.538	-0.538	0.000	0.000	0.000	0.000
40	A	2602	THR	0	-0.026	-0.017	14.446	0.429	0.429	0.000	0.000	0.000	0.000
41	A	2603	VAL	0	-0.006	-0.004	8.317	-0.370	-0.370	0.000	0.000	0.000	0.000
42	A	2604	ASP	-1	-0.832	-0.880	11.435	-16.615	-16.615	0.000	0.000	0.000	0.000
43	A	2605	MET	0	0.000	0.003	9.388	1.197	1.197	0.000	0.000	0.000	0.000
44	A	2606	PRO	0	-0.005	-0.003	8.429	-2.208	-2.208	0.000	0.000	0.000	0.000
45	A	2607	SER	0	-0.037	-0.019	7.573	-1.639	-1.639	0.000	0.000	0.000	0.000
48	A	2610	PRO	0	-0.016	0.006	7.136	-2.826	-2.826	0.000	0.000	0.000	0.000
50	A	2612	ASN	0	-0.040	-0.036	8.773	0.293	0.293	0.000	0.000	0.000	0.000
51	A	2613	ALA	0	0.075	0.040	10.399	1.936	1.936	0.000	0.000	0.000	0.000
52	A	2614	ASP	-1	-0.806	-0.884	7.242	-37.064	-37.064	0.000	0.000	0.000	0.000
53	A	2615	VAL	0	-0.005	-0.002	10.354	0.424	0.424	0.000	0.000	0.000	0.000
54	A	2616	LEU	0	-0.027	0.003	13.244	1.764	1.764	0.000	0.000	0.000	0.000
55	A	2617	PHE	0	-0.029	-0.019	15.294	-0.285	-0.285	0.000	0.000	0.000	0.000
56	A	2618	SER	0	0.018	-0.002	13.941	-0.377	-0.377	0.000	0.000	0.000	0.000
57	A	2619	SER	0	-0.022	0.001	14.374	0.257	0.257	0.000	0.000	0.000	0.000
58	A	2620	PHE	0	0.011	0.004	8.826	0.174	0.174	0.000	0.000	0.000	0.000
59	A	2621	GLN	0	-0.039	-0.021	12.274	0.847	0.847	0.000	0.000	0.000	0.000
60	A	2622	LYS	0	0.020	0.024	8.890	-9.759	-9.759	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2563:LEU)