FMO DATABASE

FMODB ID: YR152

Calculation Name: 2LR8-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2LR8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UKL3

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	70
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-444894.13266
FMO2-HF: Nuclear repulsion	415699.841021
FMO2-HF: Total energy	-29194.291639
FMO2-MP2: Total energy	-29278.020749

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:SER)

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

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.
139.307	140.551	-0.009	-0.451	-0.785	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.918

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].
3	A	3	MET	0	0.040	0.021	3.839	0.103	1.185	-0.008	-0.414	-0.660
30	A	30	GLN	0	-0.030	-0.030	3.969	-0.598	-0.436	-0.001	-0.037	-0.125
4	A	4	LYS	1	0.927	0.964	5.687	32.538	32.538	0.000	0.000	0.000
5	A	5	ASN	0	-0.010	-0.011	5.929	-0.338	-0.338	0.000	0.000	0.000
6	A	6	VAL	0	0.044	0.016	8.234	1.425	1.425	0.000	0.000	0.000
7	A	7	ILE	0	-0.011	0.010	9.522	1.547	1.547	0.000	0.000	0.000
8	A	8	LYS	1	0.869	0.927	11.624	17.084	17.084	0.000	0.000	0.000
9	A	9	LYS	1	0.861	0.932	14.201	17.236	17.236	0.000	0.000	0.000
10	A	10	LYS	1	0.861	0.914	17.313	12.252	12.252	0.000	0.000	0.000
11	A	11	GLY	0	0.000	0.004	19.867	-0.061	-0.061	0.000	0.000	0.000
12	A	12	GLU	-1	-0.813	-0.896	20.557	-13.781	-13.781	0.000	0.000	0.000
13	A	13	ILE	0	0.004	0.010	23.943	-0.151	-0.151	0.000	0.000	0.000
14	A	14	ILE	0	0.042	0.016	27.308	0.034	0.034	0.000	0.000	0.000
15	A	15	ILE	0	-0.005	0.009	24.701	0.146	0.146	0.000	0.000	0.000
16	A	16	LEU	0	0.024	0.015	24.268	-0.373	-0.373	0.000	0.000	0.000
17	A	17	TRP	0	0.034	0.002	17.921	-0.433	-0.433	0.000	0.000	0.000
18	A	18	THR	0	-0.019	-0.036	19.117	-0.068	-0.068	0.000	0.000	0.000
19	A	19	ARG	1	0.979	0.965	14.922	16.826	16.826	0.000	0.000	0.000
20	A	20	ASN	0	-0.059	-0.011	14.392	-1.175	-1.175	0.000	0.000	0.000
21	A	21	ASP	-1	-0.726	-0.850	15.254	-15.666	-15.666	0.000	0.000	0.000
22	A	22	ASP	-1	-0.789	-0.906	12.870	-18.715	-18.715	0.000	0.000	0.000
23	A	23	ARG	1	0.937	0.973	10.000	22.603	22.603	0.000	0.000	0.000
24	A	24	VAL	0	0.013	0.006	11.111	-1.552	-1.552	0.000	0.000	0.000
25	A	25	ILE	0	0.009	0.005	12.127	-0.385	-0.385	0.000	0.000	0.000
26	A	26	LEU	0	-0.002	-0.002	7.353	-0.260	-0.260	0.000	0.000	0.000
27	A	27	LEU	0	-0.023	0.001	8.367	-1.763	-1.763	0.000	0.000	0.000
28	A	28	GLU	-1	-0.771	-0.879	9.806	-19.149	-19.149	0.000	0.000	0.000
29	A	29	CYS	0	-0.062	-0.019	9.918	0.478	0.478	0.000	0.000	0.000
31	A	31	LYS	1	0.837	0.926	8.057	20.093	20.093	0.000	0.000	0.000
32	A	32	ARG	1	0.806	0.904	10.907	17.911	17.911	0.000	0.000	0.000
33	A	33	GLY	0	0.089	0.061	12.110	0.667	0.667	0.000	0.000	0.000
34	A	34	PRO	0	-0.035	-0.019	11.681	0.968	0.968	0.000	0.000	0.000
35	A	35	SER	0	0.012	-0.002	14.348	1.049	1.049	0.000	0.000	0.000
36	A	36	SER	0	0.067	0.027	18.090	-0.270	-0.270	0.000	0.000	0.000
37	A	37	LYS	1	1.025	1.009	19.984	13.658	13.658	0.000	0.000	0.000
38	A	38	THR	0	-0.034	-0.017	14.351	0.451	0.451	0.000	0.000	0.000
39	A	39	PHE	0	0.009	-0.011	14.795	-0.251	-0.251	0.000	0.000	0.000
40	A	40	ALA	0	0.028	0.020	18.987	0.259	0.259	0.000	0.000	0.000
41	A	41	TYR	0	0.015	0.009	17.565	0.396	0.396	0.000	0.000	0.000
42	A	42	LEU	0	-0.014	-0.019	14.474	0.083	0.083	0.000	0.000	0.000
43	A	43	ALA	0	-0.047	-0.017	18.922	0.102	0.102	0.000	0.000	0.000
44	A	44	ALA	0	0.053	0.026	22.237	0.255	0.255	0.000	0.000	0.000
45	A	45	LYS	1	0.889	0.967	18.772	13.779	13.779	0.000	0.000	0.000
46	A	46	LEU	0	-0.030	-0.021	17.114	-0.298	-0.298	0.000	0.000	0.000
47	A	47	ASP	-1	-0.866	-0.911	21.825	-11.295	-11.295	0.000	0.000	0.000
48	A	48	LYS	1	0.779	0.899	21.810	12.743	12.743	0.000	0.000	0.000
49	A	49	ASN	0	0.071	0.030	24.686	0.163	0.163	0.000	0.000	0.000
50	A	50	PRO	0	0.042	-0.005	21.830	-0.414	-0.414	0.000	0.000	0.000
51	A	51	ASN	0	0.020	0.007	21.049	-0.785	-0.785	0.000	0.000	0.000
52	A	52	GLN	0	0.066	0.034	21.480	-0.701	-0.701	0.000	0.000	0.000
53	A	53	VAL	0	0.000	0.008	16.563	-0.608	-0.608	0.000	0.000	0.000
54	A	54	SER	0	-0.022	-0.011	16.812	-1.050	-1.050	0.000	0.000	0.000
55	A	55	GLU	-1	-0.833	-0.906	17.081	-13.355	-13.355	0.000	0.000	0.000
56	A	56	ARG	1	0.784	0.873	16.273	13.338	13.338	0.000	0.000	0.000
57	A	57	PHE	0	0.061	0.015	9.942	-1.006	-1.006	0.000	0.000	0.000
58	A	58	GLN	0	0.037	0.017	12.721	-0.944	-0.944	0.000	0.000	0.000
59	A	59	GLN	0	-0.002	-0.005	14.887	-0.279	-0.279	0.000	0.000	0.000
60	A	60	LEU	0	-0.008	-0.006	10.606	-0.496	-0.496	0.000	0.000	0.000
61	A	61	MET	0	-0.016	0.004	7.395	-2.061	-2.061	0.000	0.000	0.000
62	A	62	LYS	1	0.958	0.978	11.090	15.052	15.052	0.000	0.000	0.000
63	A	63	LEU	0	-0.052	-0.027	12.612	0.619	0.619	0.000	0.000	0.000
64	A	64	PHE	0	-0.019	-0.020	7.653	-0.698	-0.698	0.000	0.000	0.000
65	A	65	GLU	-1	-0.839	-0.907	9.929	-21.342	-21.342	0.000	0.000	0.000
66	A	66	LYS	1	0.816	0.913	11.762	20.116	20.116	0.000	0.000	0.000
67	A	67	SER	0	0.017	0.021	14.037	1.039	1.039	0.000	0.000	0.000
68	A	68	LYS	1	0.927	0.958	15.790	14.946	14.946	0.000	0.000	0.000
69	A	69	CYS	0	-0.014	-0.015	19.231	-0.622	-0.622	0.000	0.000	0.000
70	A	70	ARG	0	0.094	0.071	22.271	0.291	0.291	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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