FMO DATABASE

FMODB ID: 3G56L

Calculation Name: 2B9K-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B9K

Chain ID: A

ChEMBL ID:

UniProt ID: P82243

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	47
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-229251.817213
FMO2-HF: Nuclear repulsion	210680.763565
FMO2-HF: Total energy	-18571.053648
FMO2-MP2: Total energy	-18627.204483

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:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-65.088	-64.691	15.566	-8.904	-7.057	-0.117

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.781 / q_NPA : 0.872

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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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	LYS	1	0.912	0.950	3.842	37.579	38.633	-0.009	-0.473	-0.571	0.001
21	A	21	THR	0	-0.029	0.000	4.770	-0.943	-0.890	-0.001	-0.001	-0.050	0.000
23	A	23	TRP	0	-0.047	-0.017	2.966	-14.504	-13.159	0.081	-0.789	-0.637	-0.009
42	A	42	GLU	-1	-0.838	-0.897	1.772	-122.766	-124.821	15.495	-7.641	-5.799	-0.109
4	A	4	LEU	0	0.002	0.004	6.842	1.493	1.493	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.033	-0.004	10.047	0.730	0.730	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.059	0.029	13.107	1.387	1.387	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.007	-0.009	16.895	0.483	0.483	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.056	0.021	19.623	-0.273	-0.273	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.011	-0.010	19.582	-0.115	-0.115	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.022	0.009	18.515	0.169	0.169	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.069	-0.035	17.102	0.242	0.242	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.035	0.015	15.401	-1.438	-1.438	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.002	-0.005	12.703	0.437	0.437	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.022	-0.008	13.722	-0.638	-0.638	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.056	-0.031	10.718	-1.688	-1.688	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.010	0.009	10.209	2.013	2.013	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.001	-0.010	10.036	-2.441	-2.441	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.004	-0.002	8.513	2.284	2.284	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.863	-0.927	8.590	-31.780	-31.780	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.020	0.019	9.314	-2.109	-2.109	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.936	0.959	7.592	28.007	28.007	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.009	-0.016	6.442	6.759	6.759	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.054	0.011	7.835	-3.000	-3.000	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.944	0.993	8.225	25.707	25.707	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.037	-0.041	10.506	2.513	2.513	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.842	0.929	13.075	15.980	15.980	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.017	0.016	15.874	0.941	0.941	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.036	0.013	19.346	-0.390	-0.390	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.797	-0.894	21.221	-13.327	-13.327	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.012	-0.013	23.120	0.120	0.120	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.039	-0.016	25.101	0.626	0.626	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.867	0.930	22.589	12.885	12.885	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.028	0.038	25.446	0.141	0.141	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.063	-0.042	20.039	0.094	0.094	0.000	0.000	0.000	0.000
37	A	37	TRP	0	0.038	0.021	18.712	-0.358	-0.358	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.004	-0.002	15.801	-0.499	-0.499	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.013	-0.011	13.537	0.499	0.499	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.003	0.007	8.233	-0.813	-0.813	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.009	-0.003	8.626	1.859	1.859	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.028	0.002	5.415	-0.979	-0.979	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.063	-0.026	8.010	1.373	1.373	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.818	-0.911	9.900	-30.721	-30.721	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.866	0.929	11.533	19.190	19.190	0.000	0.000	0.000	0.000
47	A	47	LYS	0	0.184	0.135	14.946	0.183	0.183	0.000	0.000	0.000	0.000

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