FMO DATABASE

FMODB ID: Z71ZN

Calculation Name: 1KSQ-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KSQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q14766

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	71
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-442077.685609
FMO2-HF: Nuclear repulsion	411644.686346
FMO2-HF: Total energy	-30432.999263
FMO2-MP2: Total energy	-30514.360744

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:SER)

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

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.
-213.069	-210.342	23.074	-14.364	-11.436	-0.169

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.710 / q_NPA : 0.827

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	ASP	-1	-0.890	-0.926	3.782	-38.047	-36.206	-0.013	-0.739	-1.089	-0.002
4	A	4	GLN	0	0.035	0.006	1.884	-31.372	-31.932	9.321	-5.037	-3.724	-0.068
5	A	5	PRO	0	0.044	0.033	4.963	-5.696	-5.696	-0.001	-0.006	0.008	0.000
6	A	6	LYS	1	0.896	0.946	2.850	44.938	45.394	0.097	-0.157	-0.396	-0.001
7	A	7	GLU	-1	-0.896	-0.951	1.744	-102.327	-101.337	13.670	-8.425	-6.235	-0.098
8	A	8	GLU	-1	-0.819	-0.901	6.118	-32.652	-32.652	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.920	0.965	8.480	21.227	21.227	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.795	0.873	12.292	22.623	22.623	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.871	-0.922	14.870	-14.584	-14.584	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.058	0.010	15.774	0.698	0.698	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.005	0.021	19.308	0.499	0.499	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.035	-0.001	22.105	-0.451	-0.451	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.057	-0.003	24.713	0.210	0.210	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.039	0.005	23.508	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.016	-0.035	21.151	-0.233	-0.233	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.888	-0.938	23.281	-12.690	-12.690	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.090	-0.007	19.509	0.114	0.114	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.010	-0.014	21.122	0.291	0.291	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.045	-0.010	24.187	0.360	0.360	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.159	-0.069	20.955	0.749	0.749	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.830	-0.919	25.069	-10.542	-10.542	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.038	-0.011	23.665	0.324	0.324	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.046	-0.034	25.481	0.136	0.136	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.000	0.009	27.951	0.093	0.093	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.039	0.011	22.578	-0.124	-0.124	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.011	0.015	20.762	0.037	0.037	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.034	-0.030	18.196	-0.320	-0.320	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.005	0.002	16.024	0.122	0.122	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.028	-0.044	9.847	-0.665	-0.665	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.868	0.951	6.994	38.940	38.940	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.006	-0.005	9.741	-0.289	-0.289	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.784	-0.879	12.593	-20.542	-20.542	0.000	0.000	0.000	0.000
35	A	36	CYS	0	0.048	0.041	15.448	0.410	0.410	0.000	0.000	0.000	0.000
36	A	37	CYS	0	-0.101	-0.027	13.017	1.853	1.853	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.038	-0.029	18.240	0.948	0.948	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.077	-0.049	20.566	0.817	0.817	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.019	0.000	20.978	0.678	0.678	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.019	0.007	21.979	0.249	0.249	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.003	0.000	18.812	-0.141	-0.141	0.000	0.000	0.000	0.000
42	A	43	TRP	0	-0.039	-0.040	10.928	-0.499	-0.499	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.051	0.012	14.672	-1.098	-1.098	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.828	-0.915	14.556	-19.854	-19.854	0.000	0.000	0.000	0.000
45	A	46	ASN	0	0.006	-0.006	17.179	0.465	0.465	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.842	-0.912	16.726	-16.130	-16.130	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.108	-0.040	16.532	-1.076	-1.076	0.000	0.000	0.000	0.000
48	A	50	PHE	0	0.002	-0.005	12.071	0.133	0.133	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.001	-0.007	16.652	0.009	0.009	0.000	0.000	0.000	0.000
50	A	53	PRO	0	-0.028	-0.014	18.253	0.270	0.270	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.049	0.009	19.000	0.729	0.729	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.003	0.003	20.574	0.680	0.680	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.016	0.009	22.112	0.218	0.218	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.017	-0.032	19.683	0.014	0.014	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.031	0.011	15.073	-0.380	-0.380	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.803	-0.899	14.015	-20.534	-20.534	0.000	0.000	0.000	0.000
57	A	60	PHE	0	0.033	-0.013	14.385	-0.881	-0.881	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.081	-0.058	15.582	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.978	-0.975	9.927	-29.120	-29.120	0.000	0.000	0.000	0.000
60	A	63	MET	0	-0.090	-0.013	11.960	-0.525	-0.525	0.000	0.000	0.000	0.000
61	A	65	PRO	0	0.009	0.010	13.664	1.133	1.133	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.852	0.924	16.462	16.731	16.731	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.033	0.008	19.707	0.689	0.689	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.883	0.945	21.540	12.056	12.056	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.033	0.027	22.456	0.594	0.594	0.000	0.000	0.000	0.000
66	A	70	PHE	0	-0.054	-0.030	18.102	0.082	0.082	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.006	0.000	18.825	-0.134	-0.134	0.000	0.000	0.000	0.000
68	A	72	PRO	0	0.018	-0.001	21.970	0.380	0.380	0.000	0.000	0.000	0.000
69	A	73	ALA	0	-0.023	-0.012	24.390	-0.358	-0.358	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.007	-0.004	25.028	0.384	0.384	0.000	0.000	0.000	0.000
71	A	75	GLU	-2	-1.897	-1.929	25.335	-22.522	-22.522	0.000	0.000	0.000	0.000

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