FMO DATABASE

FMODB ID: RQV88

Calculation Name: 1K4U-S-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1K4U

Chain ID: S

ChEMBL ID:

UniProt ID: P14598

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	62
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-339828.846679
FMO2-HF: Nuclear repulsion	315993.124602
FMO2-HF: Total energy	-23835.722077
FMO2-MP2: Total energy	-23907.017823

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:455:GLN)

Summations of interaction energy for fragment #1(A:455:GLN)

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.
-76.151	-73.728	0.027	-1.27	-1.18	-0.006

Interaction energy analysis for fragmet #1(A:455:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.916

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	457	LYS	1	0.945	0.966	3.335	35.055	37.478	0.027	-1.270	-1.180	-0.006
4	A	458	LYS	1	0.902	0.956	6.077	22.556	22.556	0.000	0.000	0.000	0.000
5	A	459	GLY	0	0.014	0.032	9.553	-0.469	-0.469	0.000	0.000	0.000	0.000
6	A	460	SER	0	-0.089	-0.062	12.682	0.932	0.932	0.000	0.000	0.000	0.000
7	A	461	GLN	0	-0.015	-0.026	14.122	-2.108	-2.108	0.000	0.000	0.000	0.000
8	A	462	VAL	0	0.056	0.028	17.196	0.375	0.375	0.000	0.000	0.000	0.000
9	A	463	GLU	-1	-0.882	-0.901	21.025	-12.058	-12.058	0.000	0.000	0.000	0.000
10	A	464	ALA	0	-0.007	-0.013	23.540	0.259	0.259	0.000	0.000	0.000	0.000
11	A	465	LEU	0	-0.042	-0.007	26.469	0.146	0.146	0.000	0.000	0.000	0.000
12	A	466	PHE	0	-0.047	-0.039	30.235	0.382	0.382	0.000	0.000	0.000	0.000
13	A	467	SER	0	-0.020	-0.041	30.560	-0.457	-0.457	0.000	0.000	0.000	0.000
14	A	468	TYR	0	-0.145	-0.079	28.505	0.454	0.454	0.000	0.000	0.000	0.000
15	A	469	GLU	-1	-0.964	-0.978	30.962	-8.823	-8.823	0.000	0.000	0.000	0.000
16	A	470	ALA	0	-0.011	-0.008	29.324	0.060	0.060	0.000	0.000	0.000	0.000
17	A	471	THR	0	-0.028	-0.037	31.333	0.154	0.154	0.000	0.000	0.000	0.000
18	A	472	GLN	0	-0.068	-0.005	30.721	0.323	0.323	0.000	0.000	0.000	0.000
19	A	473	PRO	0	-0.046	-0.026	27.600	-0.188	-0.188	0.000	0.000	0.000	0.000
20	A	474	GLU	-1	-0.887	-0.953	24.908	-11.482	-11.482	0.000	0.000	0.000	0.000
21	A	475	ASP	-1	-0.796	-0.882	24.588	-11.435	-11.435	0.000	0.000	0.000	0.000
22	A	476	LEU	0	-0.082	-0.033	21.031	-0.123	-0.123	0.000	0.000	0.000	0.000
23	A	477	GLU	-1	-0.872	-0.938	24.760	-10.238	-10.238	0.000	0.000	0.000	0.000
24	A	478	PHE	0	-0.077	-0.044	24.987	-0.589	-0.589	0.000	0.000	0.000	0.000
25	A	479	GLN	0	0.028	0.011	27.019	0.242	0.242	0.000	0.000	0.000	0.000
26	A	480	GLU	-1	-0.885	-0.916	28.327	-9.469	-9.469	0.000	0.000	0.000	0.000
27	A	481	GLY	0	-0.034	-0.002	27.968	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	482	ASP	-1	-0.940	-0.972	22.873	-13.902	-13.902	0.000	0.000	0.000	0.000
29	A	483	ILE	0	-0.015	-0.020	18.699	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	484	ILE	0	0.006	0.022	19.216	-0.855	-0.855	0.000	0.000	0.000	0.000
31	A	485	LEU	0	-0.042	-0.018	12.108	-0.562	-0.562	0.000	0.000	0.000	0.000
32	A	486	VAL	0	0.015	0.022	16.033	0.196	0.196	0.000	0.000	0.000	0.000
33	A	487	LEU	0	-0.026	-0.015	11.704	-1.788	-1.788	0.000	0.000	0.000	0.000
34	A	488	SER	0	-0.024	-0.028	14.213	-0.678	-0.678	0.000	0.000	0.000	0.000
35	A	489	LYS	1	0.936	0.985	16.965	13.215	13.215	0.000	0.000	0.000	0.000
36	A	490	VAL	0	-0.017	-0.002	20.464	-0.323	-0.323	0.000	0.000	0.000	0.000
37	A	491	ASN	0	-0.023	-0.040	22.874	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	492	GLU	-1	-0.993	-0.979	25.209	-10.521	-10.521	0.000	0.000	0.000	0.000
39	A	493	GLU	-1	-0.842	-0.918	26.609	-9.848	-9.848	0.000	0.000	0.000	0.000
40	A	494	TRP	0	0.006	0.026	25.674	-0.099	-0.099	0.000	0.000	0.000	0.000
41	A	495	LEU	0	-0.047	-0.034	20.829	-0.244	-0.244	0.000	0.000	0.000	0.000
42	A	496	GLU	-1	-0.857	-0.941	16.569	-17.963	-17.963	0.000	0.000	0.000	0.000
43	A	497	GLY	0	0.045	0.009	18.366	-0.476	-0.476	0.000	0.000	0.000	0.000
44	A	498	GLU	-1	-0.928	-0.958	12.850	-23.586	-23.586	0.000	0.000	0.000	0.000
45	A	499	SER	0	0.033	0.002	16.938	-0.525	-0.525	0.000	0.000	0.000	0.000
46	A	500	LYS	1	0.898	0.942	18.330	15.638	15.638	0.000	0.000	0.000	0.000
47	A	501	GLY	0	-0.013	-0.013	16.556	0.610	0.610	0.000	0.000	0.000	0.000
48	A	502	LYS	1	0.927	0.973	17.612	14.161	14.161	0.000	0.000	0.000	0.000
49	A	503	VAL	0	0.016	0.007	16.073	-0.385	-0.385	0.000	0.000	0.000	0.000
50	A	504	GLY	0	0.037	0.027	18.837	0.657	0.657	0.000	0.000	0.000	0.000
51	A	505	ILE	0	-0.067	-0.026	20.642	-0.725	-0.725	0.000	0.000	0.000	0.000
52	A	506	PHE	0	0.060	0.033	20.255	0.299	0.299	0.000	0.000	0.000	0.000
53	A	507	PRO	0	0.051	0.033	25.083	-0.283	-0.283	0.000	0.000	0.000	0.000
54	A	508	LYS	1	0.909	0.928	24.503	11.368	11.368	0.000	0.000	0.000	0.000
55	A	509	VAL	0	-0.033	-0.010	26.692	0.073	0.073	0.000	0.000	0.000	0.000
56	A	510	PHE	0	-0.020	-0.022	28.535	0.309	0.309	0.000	0.000	0.000	0.000
57	A	511	VAL	0	-0.039	-0.026	24.085	-0.112	-0.112	0.000	0.000	0.000	0.000
58	A	512	GLU	-1	-0.935	-0.967	25.568	-10.292	-10.292	0.000	0.000	0.000	0.000
59	A	513	ASP	-1	-0.854	-0.935	21.236	-14.194	-14.194	0.000	0.000	0.000	0.000
60	A	514	SER	0	-0.049	-0.048	22.550	0.518	0.518	0.000	0.000	0.000	0.000
61	A	515	ALA	0	-0.139	-0.074	19.087	0.102	0.102	0.000	0.000	0.000	0.000
62	A	516	THR	-1	-0.918	-0.917	14.994	-19.367	-19.367	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:455:GLN)