FMO DATABASE

FMODB ID: JVY99

Calculation Name: 2L2K-B-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2L2K

Chain ID: B

ChEMBL ID:

UniProt ID: Q91ZS8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-390884.115264
FMO2-HF: Nuclear repulsion	364028.435616
FMO2-HF: Total energy	-26855.679649
FMO2-MP2: Total energy	-26934.315832

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:43:PRO)

Summations of interaction energy for fragment #1(A:43:PRO)

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.
70.707	73.599	0.004	-1.276	-1.622	-0.007

Interaction energy analysis for fragmet #1(A:43:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.896

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	45	GLY	0	0.058	0.033	3.339	4.614	7.203	0.005	-1.251	-1.345	-0.007
4	A	46	LYS	1	0.891	0.938	4.241	32.303	32.606	-0.001	-0.025	-0.277	0.000
5	A	47	ASN	0	0.000	-0.009	6.588	1.749	1.749	0.000	0.000	0.000	0.000
6	A	48	PRO	0	0.121	0.072	9.788	-1.372	-1.372	0.000	0.000	0.000	0.000
7	A	49	VAL	0	-0.043	-0.025	10.725	0.530	0.530	0.000	0.000	0.000	0.000
8	A	50	MET	0	-0.028	0.001	7.163	1.669	1.669	0.000	0.000	0.000	0.000
9	A	51	ILE	0	0.076	0.039	10.419	0.835	0.835	0.000	0.000	0.000	0.000
10	A	52	LEU	0	-0.005	0.001	12.889	0.936	0.936	0.000	0.000	0.000	0.000
11	A	53	ASN	0	-0.043	-0.035	12.565	1.930	1.930	0.000	0.000	0.000	0.000
12	A	54	GLU	-1	-0.936	-0.967	10.202	-29.239	-29.239	0.000	0.000	0.000	0.000
13	A	55	LEU	0	-0.026	0.005	14.557	0.964	0.964	0.000	0.000	0.000	0.000
14	A	56	ARG	1	0.885	0.926	17.693	15.302	15.302	0.000	0.000	0.000	0.000
15	A	57	PRO	0	0.042	0.045	17.317	0.255	0.255	0.000	0.000	0.000	0.000
16	A	58	GLY	0	0.028	0.004	19.026	0.757	0.757	0.000	0.000	0.000	0.000
17	A	59	LEU	0	-0.066	-0.024	17.595	0.612	0.612	0.000	0.000	0.000	0.000
18	A	60	LYS	1	0.919	0.962	21.338	12.236	12.236	0.000	0.000	0.000	0.000
19	A	61	TYR	0	0.062	-0.001	16.176	-0.652	-0.652	0.000	0.000	0.000	0.000
20	A	62	ASP	-1	-0.856	-0.905	20.903	-12.598	-12.598	0.000	0.000	0.000	0.000
21	A	63	PHE	0	-0.010	-0.031	20.427	-0.366	-0.366	0.000	0.000	0.000	0.000
22	A	64	LEU	0	0.023	0.015	22.528	0.477	0.477	0.000	0.000	0.000	0.000
23	A	65	SER	0	0.013	-0.001	24.222	-0.459	-0.459	0.000	0.000	0.000	0.000
24	A	66	GLU	-1	-0.913	-0.946	23.770	-11.548	-11.548	0.000	0.000	0.000	0.000
25	A	67	SER	0	0.024	0.000	25.710	0.634	0.634	0.000	0.000	0.000	0.000
26	A	68	GLY	0	0.025	0.020	26.632	-0.412	-0.412	0.000	0.000	0.000	0.000
27	A	69	GLU	-1	-0.849	-0.925	28.296	-9.854	-9.854	0.000	0.000	0.000	0.000
28	A	70	SER	0	-0.016	-0.031	24.777	-0.366	-0.366	0.000	0.000	0.000	0.000
29	A	71	HIS	0	-0.004	0.003	23.774	-0.741	-0.741	0.000	0.000	0.000	0.000
30	A	72	ALA	0	-0.032	-0.014	24.904	-0.222	-0.222	0.000	0.000	0.000	0.000
31	A	73	LYS	1	0.779	0.915	22.294	11.395	11.395	0.000	0.000	0.000	0.000
32	A	74	SER	0	-0.047	-0.030	22.768	-0.388	-0.388	0.000	0.000	0.000	0.000
33	A	75	PHE	0	0.011	-0.009	20.446	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	76	VAL	0	0.058	0.024	22.212	-0.228	-0.228	0.000	0.000	0.000	0.000
35	A	77	MET	0	-0.103	-0.018	17.182	-0.245	-0.245	0.000	0.000	0.000	0.000
36	A	78	SER	0	0.031	0.014	21.144	0.242	0.242	0.000	0.000	0.000	0.000
37	A	79	VAL	0	0.001	-0.021	19.933	-0.739	-0.739	0.000	0.000	0.000	0.000
38	A	80	VAL	0	0.029	0.029	22.347	0.541	0.541	0.000	0.000	0.000	0.000
39	A	81	VAL	0	0.003	-0.017	21.000	-0.484	-0.484	0.000	0.000	0.000	0.000
40	A	82	ASP	-1	-0.863	-0.932	23.977	-10.767	-10.767	0.000	0.000	0.000	0.000
41	A	83	GLY	0	-0.022	0.003	26.926	0.410	0.410	0.000	0.000	0.000	0.000
42	A	84	GLN	0	-0.020	-0.009	27.046	0.275	0.275	0.000	0.000	0.000	0.000
43	A	85	PHE	0	0.011	-0.008	26.556	-0.420	-0.420	0.000	0.000	0.000	0.000
44	A	86	PHE	0	0.007	0.007	22.886	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	87	GLU	-1	-0.906	-0.967	23.368	-11.571	-11.571	0.000	0.000	0.000	0.000
46	A	88	GLY	0	0.004	-0.012	20.760	-0.095	-0.095	0.000	0.000	0.000	0.000
47	A	89	SER	0	0.040	0.028	21.255	-0.385	-0.385	0.000	0.000	0.000	0.000
48	A	90	GLY	0	-0.002	-0.026	19.129	-0.465	-0.465	0.000	0.000	0.000	0.000
49	A	91	ARG	1	1.002	1.002	17.743	14.307	14.307	0.000	0.000	0.000	0.000
50	A	92	ASN	0	-0.006	-0.002	14.323	-0.834	-0.834	0.000	0.000	0.000	0.000
51	A	93	LYS	1	1.015	1.007	15.724	15.369	15.369	0.000	0.000	0.000	0.000
52	A	94	LYS	1	0.931	0.974	8.410	26.439	26.439	0.000	0.000	0.000	0.000
53	A	95	LEU	0	-0.014	-0.001	13.212	-0.299	-0.299	0.000	0.000	0.000	0.000
54	A	96	ALA	0	0.030	0.026	15.262	0.230	0.230	0.000	0.000	0.000	0.000
55	A	97	LYS	1	0.873	0.954	13.228	19.672	19.672	0.000	0.000	0.000	0.000
56	A	98	ALA	0	-0.018	-0.011	12.791	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	99	ARG	1	0.956	0.989	14.630	13.318	13.318	0.000	0.000	0.000	0.000
58	A	100	ALA	0	0.029	0.025	18.316	0.491	0.491	0.000	0.000	0.000	0.000
59	A	101	ALA	0	0.001	-0.007	15.239	0.363	0.363	0.000	0.000	0.000	0.000
60	A	102	GLN	0	0.002	-0.006	17.025	0.339	0.339	0.000	0.000	0.000	0.000
61	A	103	SER	0	0.003	0.002	18.104	0.535	0.535	0.000	0.000	0.000	0.000
62	A	104	ALA	0	0.011	0.014	19.907	0.497	0.497	0.000	0.000	0.000	0.000
63	A	105	LEU	0	-0.041	-0.016	15.825	0.235	0.235	0.000	0.000	0.000	0.000
64	A	106	ALA	0	0.001	0.002	19.851	0.351	0.351	0.000	0.000	0.000	0.000
65	A	107	THR	0	-0.013	-0.016	22.339	0.580	0.580	0.000	0.000	0.000	0.000
66	A	108	VAL	0	-0.041	-0.024	23.064	0.340	0.340	0.000	0.000	0.000	0.000
67	A	109	PHE	0	-0.049	-0.024	17.757	-0.171	-0.171	0.000	0.000	0.000	0.000
68	A	110	ASN	0	-0.028	-0.004	23.611	0.021	0.021	0.000	0.000	0.000	0.000
69	A	111	LEU	0	-0.010	0.004	22.101	0.157	0.157	0.000	0.000	0.000	0.000
70	A	112	HIS	0	-0.086	-0.065	20.867	0.607	0.607	0.000	0.000	0.000	0.000
71	A	113	LEU	-1	-0.893	-0.923	14.227	-16.827	-16.827	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:PRO)