FMO DATABASE

FMODB ID: Z7LJN

Calculation Name: 1CKA-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CKA

Chain ID: A

ChEMBL ID:

UniProt ID: Q64010

Base Structure: X-ray

Registration Date: 2025-09-02

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	57
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-337523.043918
FMO2-HF: Nuclear repulsion	313842.451786
FMO2-HF: Total energy	-23680.592132
FMO2-MP2: Total energy	-23750.513064

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:134:ALA)

Summations of interaction energy for fragment #1(A:134:ALA)

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.
-75.228	-71.731	2.766	-2.629	-3.633	-0.031

Interaction energy analysis for fragmet #1(A:134:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.803 / q_NPA : 0.895

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	136	TYR	0	0.011	-0.006	2.341	-19.448	-16.701	2.683	-2.429	-3.000	-0.030
27	A	160	ARG	1	0.798	0.883	2.916	41.571	42.208	0.084	-0.191	-0.532	-0.001
29	A	162	ARG	1	0.775	0.877	4.556	19.843	19.956	-0.001	-0.009	-0.101	0.000
4	A	137	VAL	0	0.007	0.008	6.094	2.465	2.465	0.000	0.000	0.000	0.000
5	A	138	ARG	1	0.864	0.929	9.925	22.632	22.632	0.000	0.000	0.000	0.000
6	A	139	ALA	0	0.022	0.030	12.903	0.830	0.830	0.000	0.000	0.000	0.000
7	A	140	LEU	0	-0.027	-0.013	16.049	0.773	0.773	0.000	0.000	0.000	0.000
8	A	141	PHE	0	-0.044	-0.043	19.196	1.076	1.076	0.000	0.000	0.000	0.000
9	A	142	ASP	-1	-0.807	-0.901	19.981	-14.389	-14.389	0.000	0.000	0.000	0.000
10	A	143	PHE	0	-0.037	-0.019	18.604	0.572	0.572	0.000	0.000	0.000	0.000
11	A	144	ASN	0	-0.024	-0.025	20.870	-0.578	-0.578	0.000	0.000	0.000	0.000
12	A	145	GLY	0	0.038	0.028	22.277	-0.149	-0.149	0.000	0.000	0.000	0.000
13	A	146	ASN	0	-0.118	-0.070	22.960	0.788	0.788	0.000	0.000	0.000	0.000
14	A	147	ASP	-1	-0.884	-0.919	23.176	-11.454	-11.454	0.000	0.000	0.000	0.000
15	A	148	GLU	-1	-0.965	-1.000	22.797	-12.110	-12.110	0.000	0.000	0.000	0.000
16	A	149	GLU	-1	-0.967	-0.971	19.128	-15.003	-15.003	0.000	0.000	0.000	0.000
17	A	150	ASP	-1	-0.807	-0.902	18.038	-15.402	-15.402	0.000	0.000	0.000	0.000
18	A	151	LEU	0	-0.075	-0.033	12.801	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	152	PRO	0	-0.046	-0.025	16.889	-0.287	-0.287	0.000	0.000	0.000	0.000
20	A	153	PHE	0	-0.038	-0.015	15.958	-0.885	-0.885	0.000	0.000	0.000	0.000
21	A	154	LYS	1	0.862	0.918	18.034	14.521	14.521	0.000	0.000	0.000	0.000
22	A	155	LYS	1	0.921	0.964	18.034	13.685	13.685	0.000	0.000	0.000	0.000
23	A	156	GLY	0	-0.052	-0.033	17.102	0.549	0.549	0.000	0.000	0.000	0.000
24	A	157	ASP	-1	-0.820	-0.893	14.357	-19.517	-19.517	0.000	0.000	0.000	0.000
25	A	158	ILE	0	-0.068	-0.042	8.424	-0.749	-0.749	0.000	0.000	0.000	0.000
26	A	159	LEU	0	0.033	0.032	9.729	0.078	0.078	0.000	0.000	0.000	0.000
28	A	161	ILE	0	-0.001	-0.001	4.982	4.735	4.735	0.000	0.000	0.000	0.000
30	A	163	ASP	-1	-0.864	-0.939	7.082	-22.061	-22.061	0.000	0.000	0.000	0.000
31	A	164	LYS	1	0.752	0.866	8.021	29.639	29.639	0.000	0.000	0.000	0.000
32	A	165	PRO	0	0.023	0.032	12.057	0.592	0.592	0.000	0.000	0.000	0.000
33	A	166	GLU	-1	-0.890	-0.946	15.532	-13.594	-13.594	0.000	0.000	0.000	0.000
34	A	167	GLU	-1	-0.984	-1.004	15.379	-15.634	-15.634	0.000	0.000	0.000	0.000
35	A	168	GLN	0	-0.018	-0.025	15.971	-1.189	-1.189	0.000	0.000	0.000	0.000
36	A	169	TRP	0	0.073	0.049	16.512	-0.279	-0.279	0.000	0.000	0.000	0.000
37	A	170	TRP	0	-0.007	-0.015	10.336	-1.883	-1.883	0.000	0.000	0.000	0.000
38	A	171	ASN	0	0.056	0.027	11.182	-0.710	-0.710	0.000	0.000	0.000	0.000
39	A	172	ALA	0	-0.010	-0.014	8.816	-3.076	-3.076	0.000	0.000	0.000	0.000
40	A	173	GLU	-1	-0.879	-0.938	7.904	-31.160	-31.160	0.000	0.000	0.000	0.000
41	A	174	ASP	-1	-0.691	-0.843	9.549	-22.424	-22.424	0.000	0.000	0.000	0.000
42	A	175	SER	0	-0.020	-0.023	11.394	-1.043	-1.043	0.000	0.000	0.000	0.000
43	A	176	GLU	-1	-0.922	-0.947	12.481	-15.975	-15.975	0.000	0.000	0.000	0.000
44	A	177	GLY	0	-0.032	-0.005	11.654	0.636	0.636	0.000	0.000	0.000	0.000
45	A	178	LYS	1	0.781	0.876	12.742	17.643	17.643	0.000	0.000	0.000	0.000
46	A	179	ARG	1	0.905	0.932	11.091	21.239	21.239	0.000	0.000	0.000	0.000
47	A	180	GLY	0	0.053	0.031	13.174	1.350	1.350	0.000	0.000	0.000	0.000
48	A	181	MET	0	-0.029	0.009	13.511	-2.512	-2.512	0.000	0.000	0.000	0.000
49	A	182	ILE	0	0.013	-0.002	11.443	0.255	0.255	0.000	0.000	0.000	0.000
50	A	183	PRO	0	0.022	0.037	15.553	-0.420	-0.420	0.000	0.000	0.000	0.000
51	A	184	VAL	0	0.004	-0.013	13.872	-0.398	-0.398	0.000	0.000	0.000	0.000
52	A	185	PRO	0	-0.024	-0.028	16.082	-0.390	-0.390	0.000	0.000	0.000	0.000
53	A	186	TYR	0	-0.025	0.002	18.114	0.628	0.628	0.000	0.000	0.000	0.000
54	A	187	VAL	0	-0.016	-0.004	12.812	-0.343	-0.343	0.000	0.000	0.000	0.000
55	A	188	GLU	-1	-0.841	-0.898	14.252	-19.530	-19.530	0.000	0.000	0.000	0.000
56	A	189	LYS	1	0.853	0.912	10.439	22.129	22.129	0.000	0.000	0.000	0.000
57	A	190	TYR	-1	-0.918	-0.947	7.197	-30.806	-30.806	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:134:ALA)