FMO DATABASE

FMODB ID: 7KN7K

Calculation Name: 2LAB-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2LAB

Chain ID: A

ChEMBL ID:

UniProt ID: P21543

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	104
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-692078.356465
FMO2-HF: Nuclear repulsion	654258.960236
FMO2-HF: Total energy	-37819.39623
FMO2-MP2: Total energy	-37930.988937

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:530:GLY)

Summations of interaction energy for fragment #1(A:530:GLY)

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.
4.889	6.401	-0.002	-0.853	-0.657	-0.003

Interaction energy analysis for fragmet #1(A:530:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.851 / q_NPA : 0.915

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	532	THR	0	0.043	0.020	3.846	-2.169	-1.523	-0.004	-0.333	-0.308	0.000
54	A	583	SER	0	-0.104	-0.053	3.978	-3.194	-2.904	-0.001	-0.124	-0.166	0.000
55	A	584	ALA	0	-0.043	-0.001	3.491	-12.114	-11.538	0.003	-0.396	-0.183	-0.003
4	A	533	THR	0	0.019	-0.010	6.923	2.474	2.474	0.000	0.000	0.000	0.000
5	A	534	ASN	0	0.005	0.020	9.387	3.541	3.541	0.000	0.000	0.000	0.000
6	A	535	LYS	1	0.970	0.988	11.219	19.175	19.175	0.000	0.000	0.000	0.000
7	A	536	VAL	0	0.006	0.021	13.426	0.261	0.261	0.000	0.000	0.000	0.000
8	A	537	THR	0	-0.014	-0.001	15.840	0.747	0.747	0.000	0.000	0.000	0.000
9	A	538	VAL	0	-0.026	-0.018	19.226	0.185	0.185	0.000	0.000	0.000	0.000
10	A	539	TYR	0	0.035	-0.001	21.800	0.380	0.380	0.000	0.000	0.000	0.000
11	A	540	TYR	0	-0.012	-0.018	25.627	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	541	LYS	1	0.929	0.982	28.052	9.473	9.473	0.000	0.000	0.000	0.000
13	A	542	LYS	1	0.933	0.992	31.773	9.307	9.307	0.000	0.000	0.000	0.000
14	A	543	GLY	0	0.041	0.001	33.704	0.132	0.132	0.000	0.000	0.000	0.000
15	A	544	PHE	0	0.009	0.011	34.331	0.255	0.255	0.000	0.000	0.000	0.000
16	A	545	ASN	0	0.012	0.008	36.067	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	546	SER	0	-0.062	-0.055	33.277	-0.083	-0.083	0.000	0.000	0.000	0.000
18	A	547	PRO	0	0.023	0.037	30.969	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	548	TYR	0	0.015	-0.008	27.130	-0.209	-0.209	0.000	0.000	0.000	0.000
20	A	549	ILE	0	-0.038	-0.006	22.074	0.018	0.018	0.000	0.000	0.000	0.000
21	A	550	HIS	0	0.003	-0.004	20.763	-0.247	-0.247	0.000	0.000	0.000	0.000
22	A	551	TYR	0	0.066	0.018	17.362	0.038	0.038	0.000	0.000	0.000	0.000
23	A	552	ARG	1	0.804	0.917	14.765	20.264	20.264	0.000	0.000	0.000	0.000
24	A	553	PRO	0	0.038	0.025	9.661	-0.184	-0.184	0.000	0.000	0.000	0.000
25	A	554	ALA	0	0.004	-0.014	8.659	0.555	0.555	0.000	0.000	0.000	0.000
26	A	555	GLY	0	-0.048	-0.017	10.369	-1.346	-1.346	0.000	0.000	0.000	0.000
27	A	556	GLY	0	-0.021	-0.004	11.782	0.511	0.511	0.000	0.000	0.000	0.000
28	A	557	SER	0	-0.007	-0.017	12.576	1.360	1.360	0.000	0.000	0.000	0.000
29	A	558	TRP	0	-0.046	-0.029	15.253	-0.360	-0.360	0.000	0.000	0.000	0.000
30	A	559	THR	0	-0.001	-0.005	18.250	0.109	0.109	0.000	0.000	0.000	0.000
31	A	560	ALA	0	0.002	-0.002	19.598	0.448	0.448	0.000	0.000	0.000	0.000
32	A	561	ALA	0	-0.001	0.023	23.185	0.062	0.062	0.000	0.000	0.000	0.000
33	A	562	PRO	0	-0.014	-0.009	25.205	0.323	0.323	0.000	0.000	0.000	0.000
34	A	563	GLY	0	0.039	0.003	22.390	0.031	0.031	0.000	0.000	0.000	0.000
35	A	564	VAL	0	-0.019	-0.009	21.872	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	565	LYS	1	0.909	0.974	24.676	10.653	10.653	0.000	0.000	0.000	0.000
37	A	566	MET	0	-0.016	-0.004	24.747	-0.129	-0.129	0.000	0.000	0.000	0.000
38	A	567	GLN	0	-0.005	0.008	25.533	0.258	0.258	0.000	0.000	0.000	0.000
39	A	568	ASP	-1	-0.878	-0.940	27.986	-10.304	-10.304	0.000	0.000	0.000	0.000
40	A	569	ALA	0	-0.056	-0.035	29.002	-0.382	-0.382	0.000	0.000	0.000	0.000
41	A	570	GLU	-1	-0.804	-0.896	28.164	-11.404	-11.404	0.000	0.000	0.000	0.000
42	A	571	ILE	0	-0.006	0.009	31.010	0.260	0.260	0.000	0.000	0.000	0.000
43	A	572	SER	0	0.027	-0.011	34.271	0.346	0.346	0.000	0.000	0.000	0.000
44	A	573	GLY	0	-0.041	-0.007	36.164	0.017	0.017	0.000	0.000	0.000	0.000
45	A	574	TYR	0	-0.104	-0.094	30.245	-0.141	-0.141	0.000	0.000	0.000	0.000
46	A	575	ALA	0	-0.009	0.002	28.670	0.102	0.102	0.000	0.000	0.000	0.000
47	A	576	LYS	1	0.847	0.929	24.726	12.304	12.304	0.000	0.000	0.000	0.000
48	A	577	ILE	0	0.004	0.004	20.222	0.174	0.174	0.000	0.000	0.000	0.000
49	A	578	THR	0	0.000	-0.015	17.943	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	579	VAL	0	-0.021	0.005	14.897	0.224	0.224	0.000	0.000	0.000	0.000
51	A	580	ASP	-1	-0.856	-0.945	11.426	-28.016	-28.016	0.000	0.000	0.000	0.000
52	A	581	ILE	0	-0.017	-0.021	8.915	0.282	0.282	0.000	0.000	0.000	0.000
53	A	582	GLY	0	0.020	0.017	8.026	-3.262	-3.262	0.000	0.000	0.000	0.000
56	A	585	SER	0	0.043	0.013	6.230	2.166	2.166	0.000	0.000	0.000	0.000
57	A	586	GLN	0	-0.015	-0.011	7.911	4.861	4.861	0.000	0.000	0.000	0.000
58	A	587	LEU	0	0.044	0.019	10.652	-1.899	-1.899	0.000	0.000	0.000	0.000
59	A	588	GLU	-1	-0.767	-0.860	13.431	-20.034	-20.034	0.000	0.000	0.000	0.000
60	A	589	ALA	0	-0.011	-0.023	16.699	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	590	ALA	0	0.037	0.045	20.032	0.371	0.371	0.000	0.000	0.000	0.000
62	A	591	PHE	0	0.002	-0.008	23.686	-0.152	-0.152	0.000	0.000	0.000	0.000
63	A	592	ASN	0	0.001	-0.008	27.005	0.373	0.373	0.000	0.000	0.000	0.000
64	A	593	ASP	-1	-0.832	-0.915	29.706	-9.475	-9.475	0.000	0.000	0.000	0.000
65	A	594	GLY	0	-0.026	0.000	31.730	0.179	0.179	0.000	0.000	0.000	0.000
66	A	595	ASN	0	-0.026	-0.014	32.810	0.083	0.083	0.000	0.000	0.000	0.000
67	A	596	ASN	0	-0.025	-0.025	33.853	0.038	0.038	0.000	0.000	0.000	0.000
68	A	597	ASN	0	-0.031	-0.001	34.070	0.021	0.021	0.000	0.000	0.000	0.000
69	A	598	TRP	0	-0.022	-0.025	25.097	-0.540	-0.540	0.000	0.000	0.000	0.000
70	A	599	ASP	-1	-0.924	-0.962	29.138	-10.267	-10.267	0.000	0.000	0.000	0.000
71	A	600	SER	0	-0.043	-0.027	25.205	-0.264	-0.264	0.000	0.000	0.000	0.000
72	A	601	ASN	0	0.035	-0.007	22.992	-0.238	-0.238	0.000	0.000	0.000	0.000
73	A	602	ASN	0	0.013	0.021	26.675	0.345	0.345	0.000	0.000	0.000	0.000
74	A	603	THR	0	-0.090	-0.047	23.600	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	604	LYS	1	0.928	0.968	19.197	15.605	15.605	0.000	0.000	0.000	0.000
76	A	605	ASN	0	0.056	0.038	20.053	0.574	0.574	0.000	0.000	0.000	0.000
77	A	606	TYR	0	-0.020	-0.001	20.094	-0.186	-0.186	0.000	0.000	0.000	0.000
78	A	607	LEU	0	-0.013	-0.005	13.395	-0.438	-0.438	0.000	0.000	0.000	0.000
79	A	608	PHE	0	0.015	-0.001	15.488	0.642	0.642	0.000	0.000	0.000	0.000
80	A	609	SER	0	0.028	0.004	11.428	-1.458	-1.458	0.000	0.000	0.000	0.000
81	A	610	THR	0	-0.029	-0.017	10.602	0.602	0.602	0.000	0.000	0.000	0.000
82	A	611	GLY	0	0.014	0.020	13.638	0.614	0.614	0.000	0.000	0.000	0.000
83	A	612	THR	0	-0.006	-0.007	16.892	0.141	0.141	0.000	0.000	0.000	0.000
84	A	613	SER	0	-0.016	-0.005	19.468	0.005	0.005	0.000	0.000	0.000	0.000
85	A	614	THR	0	0.013	0.021	21.887	0.275	0.275	0.000	0.000	0.000	0.000
86	A	615	TYR	0	-0.008	-0.019	22.584	0.104	0.104	0.000	0.000	0.000	0.000
87	A	616	THR	0	-0.039	-0.043	25.562	0.513	0.513	0.000	0.000	0.000	0.000
88	A	617	PRO	0	0.035	0.038	29.173	-0.174	-0.174	0.000	0.000	0.000	0.000
89	A	618	GLY	0	0.020	0.019	30.568	0.005	0.005	0.000	0.000	0.000	0.000
90	A	619	SER	0	-0.004	-0.014	33.518	0.116	0.116	0.000	0.000	0.000	0.000
91	A	620	ASN	0	0.011	0.008	37.027	0.033	0.033	0.000	0.000	0.000	0.000
92	A	621	GLY	0	0.029	0.027	36.880	-0.093	-0.093	0.000	0.000	0.000	0.000
93	A	622	ALA	0	-0.059	-0.044	32.243	-0.161	-0.161	0.000	0.000	0.000	0.000
94	A	623	ALA	0	0.049	0.033	31.569	0.123	0.123	0.000	0.000	0.000	0.000
95	A	624	GLY	0	0.066	0.035	27.753	-0.353	-0.353	0.000	0.000	0.000	0.000
96	A	625	THR	0	-0.073	-0.033	26.761	-0.130	-0.130	0.000	0.000	0.000	0.000
97	A	626	ILE	0	0.029	-0.012	21.634	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	627	ARG	1	0.943	0.978	24.659	10.808	10.808	0.000	0.000	0.000	0.000
99	A	628	THR	0	0.023	-0.001	20.075	0.142	0.142	0.000	0.000	0.000	0.000
100	A	629	GLY	0	0.001	0.010	22.359	0.528	0.528	0.000	0.000	0.000	0.000
101	A	630	ALA	0	-0.003	-0.016	24.044	-0.065	-0.065	0.000	0.000	0.000	0.000
102	A	631	PRO	0	-0.028	0.003	26.133	0.331	0.331	0.000	0.000	0.000	0.000
103	A	632	SER	0	-0.010	-0.024	29.345	-0.085	-0.085	0.000	0.000	0.000	0.000
104	A	633	GLY	-1	-0.800	-0.856	32.740	-9.153	-9.153	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:530:GLY)