FMO DATABASE

FMODB ID: 9RML2

Calculation Name: 2B3C-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B3C

Chain ID: A

ChEMBL ID:

UniProt ID: P01491

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	-362590.179894
FMO2-HF: Nuclear repulsion	335275.215839
FMO2-HF: Total energy	-27314.964055
FMO2-MP2: Total energy	-27388.269994

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:LYS)

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

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.
-164.798	-161.441	25.055	-13.541	-14.869	-0.171

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.637 / q_NPA : 1.790

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	GLY	0	0.004	0.006	3.679	1.690	3.008	-0.037	-0.199	-1.082	-0.001
45	A	48	GLU	-1	-0.857	-0.928	3.953	-81.310	-81.027	-0.001	-0.049	-0.233	0.000
46	A	49	GLY	0	-0.006	-0.001	2.646	11.838	13.012	0.190	-0.537	-0.827	-0.003
47	A	50	LEU	0	0.016	0.010	2.762	12.382	14.075	0.140	-0.531	-1.302	-0.003
48	A	51	PRO	0	0.050	0.028	1.984	-45.282	-42.986	7.053	-4.611	-4.736	-0.067
49	A	52	ASP	-1	-0.831	-0.919	1.690	-167.074	-170.228	17.649	-8.256	-6.240	-0.096
50	A	53	SER	0	-0.076	-0.027	3.115	10.886	10.345	0.064	0.673	-0.196	-0.001
51	A	54	THR	0	-0.048	-0.023	3.991	15.048	15.181	-0.001	-0.013	-0.119	0.000
52	A	55	GLN	0	-0.002	-0.003	4.428	-9.436	-9.375	-0.001	-0.010	-0.050	0.000
53	A	56	THR	0	-0.015	-0.018	4.382	-2.743	-2.649	-0.001	-0.008	-0.084	0.000
4	A	4	TYR	0	-0.045	-0.029	5.784	3.301	3.301	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.020	0.009	8.538	-3.165	-3.165	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.047	-0.009	9.667	2.825	2.825	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.881	-0.939	12.296	-29.071	-29.071	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.922	0.954	15.467	27.103	27.103	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.018	-0.018	17.849	-0.146	-0.146	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.028	0.023	14.513	0.484	0.484	0.000	0.000	0.000	0.000
11	A	64	CYS	-1	-0.898	-0.938	14.702	-28.751	-28.751	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.983	0.998	14.523	31.165	31.165	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.852	0.912	15.037	35.300	35.300	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.009	-0.016	16.339	-1.706	-1.706	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.133	-0.052	12.775	-0.451	-0.451	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.048	0.019	20.857	0.054	0.054	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.948	0.970	21.345	25.074	25.074	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.044	0.025	17.203	-1.512	-1.512	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.043	0.032	16.095	1.439	1.439	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.849	-0.928	15.734	-34.963	-34.963	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.096	-0.062	16.381	1.797	1.797	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.808	-0.928	16.868	-32.024	-32.024	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.050	-0.013	18.698	-0.361	-0.361	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.043	-0.025	13.594	-0.457	-0.457	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.023	0.027	14.016	-4.781	-4.781	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.926	0.954	14.773	26.624	26.624	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.838	-0.904	15.040	-35.019	-35.019	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.009	0.004	7.387	2.962	2.962	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.932	0.966	11.572	37.051	37.051	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.013	0.011	13.839	3.030	3.030	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.947	0.959	13.952	35.465	35.465	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.008	-0.007	12.909	-3.037	-3.037	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.006	0.007	7.504	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.017	-0.004	7.697	-5.660	-5.660	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.000	0.012	7.170	-4.634	-4.634	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.111	-0.057	5.836	7.408	7.408	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.011	-0.001	7.523	6.174	6.174	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.035	-0.003	8.520	-6.376	-6.376	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.041	-0.001	8.442	4.180	4.180	0.000	0.000	0.000	0.000
40	A	41	TYR	0	0.057	0.024	11.714	2.623	2.623	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.046	0.030	14.099	-0.781	-0.781	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.014	-0.017	16.399	0.587	0.587	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.050	0.025	15.082	1.168	1.168	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.020	0.014	6.621	-3.322	-3.322	0.000	0.000	0.000	0.000
54	A	57	TRP	0	-0.021	0.008	6.893	4.725	4.725	0.000	0.000	0.000	0.000
55	A	58	PRO	0	-0.008	-0.025	8.855	-3.362	-3.362	0.000	0.000	0.000	0.000
56	A	59	LEU	0	0.004	0.013	9.769	-3.276	-3.276	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.004	-0.008	10.638	0.870	0.870	0.000	0.000	0.000	0.000
58	A	61	ASN	0	0.024	-0.001	12.765	2.307	2.307	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.885	0.962	15.857	29.899	29.899	0.000	0.000	0.000	0.000
60	A	63	THR	0	-0.022	-0.016	15.851	-1.568	-1.568	0.000	0.000	0.000	0.000

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