FMO DATABASE

FMODB ID: LVV89

Calculation Name: 2RRU-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2RRU

Chain ID: A

ChEMBL ID:

UniProt ID: Q64337

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	53
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-246140.233095
FMO2-HF: Nuclear repulsion	225539.334762
FMO2-HF: Total energy	-20600.898333
FMO2-MP2: Total energy	-20660.236192

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:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-44.886	-44.175	-0.004	-0.304	-0.403	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.904

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].
3	A	3	LEU	0	0.040	0.013	3.847	-1.976	-1.265	-0.004	-0.304	-0.403
4	A	4	GLY	0	-0.003	0.009	6.782	2.991	2.991	0.000	0.000	0.000
5	A	5	SER	0	-0.040	-0.033	8.379	-2.378	-2.378	0.000	0.000	0.000
6	A	6	GLU	-1	-0.904	-0.935	9.162	-24.212	-24.212	0.000	0.000	0.000
7	A	7	ALA	0	-0.030	-0.023	10.857	0.961	0.961	0.000	0.000	0.000
8	A	8	ASP	-1	-0.846	-0.921	14.145	-18.842	-18.842	0.000	0.000	0.000
9	A	9	PRO	0	-0.011	-0.010	16.421	0.958	0.958	0.000	0.000	0.000
10	A	10	ARG	1	0.910	0.944	19.809	13.636	13.636	0.000	0.000	0.000
11	A	11	LEU	0	0.014	0.023	16.205	0.444	0.444	0.000	0.000	0.000
12	A	12	ILE	0	0.027	-0.006	18.319	0.466	0.466	0.000	0.000	0.000
13	A	13	GLU	-1	-0.880	-0.905	20.835	-11.615	-11.615	0.000	0.000	0.000
14	A	14	SER	0	0.037	-0.025	23.354	0.407	0.407	0.000	0.000	0.000
15	A	15	LEU	0	-0.033	-0.009	18.164	0.302	0.302	0.000	0.000	0.000
16	A	16	SER	0	0.003	0.000	22.725	0.279	0.279	0.000	0.000	0.000
17	A	17	GLN	0	-0.016	-0.008	25.295	0.635	0.635	0.000	0.000	0.000
18	A	18	MET	0	-0.018	-0.005	24.644	0.217	0.217	0.000	0.000	0.000
19	A	19	LEU	0	0.004	-0.003	21.598	0.194	0.194	0.000	0.000	0.000
20	A	20	SER	0	-0.049	-0.019	25.947	0.372	0.372	0.000	0.000	0.000
21	A	21	MET	0	-0.060	-0.029	29.445	0.433	0.433	0.000	0.000	0.000
22	A	22	GLY	0	-0.005	0.022	29.313	0.267	0.267	0.000	0.000	0.000
23	A	23	PHE	0	-0.004	-0.005	25.353	-0.064	-0.064	0.000	0.000	0.000
24	A	24	SER	0	-0.022	-0.034	22.140	-0.006	-0.006	0.000	0.000	0.000
25	A	25	ASP	-1	-0.910	-0.966	16.495	-17.294	-17.294	0.000	0.000	0.000
26	A	26	GLU	-1	-0.895	-0.945	17.491	-15.849	-15.849	0.000	0.000	0.000
27	A	27	GLY	0	-0.030	-0.017	15.665	0.373	0.373	0.000	0.000	0.000
28	A	28	GLY	0	-0.015	-0.008	14.689	-0.949	-0.949	0.000	0.000	0.000
29	A	29	TRP	0	-0.030	-0.020	15.553	0.072	0.072	0.000	0.000	0.000
30	A	30	LEU	0	0.021	0.015	19.000	0.181	0.181	0.000	0.000	0.000
31	A	31	THR	0	0.005	0.001	13.655	0.412	0.412	0.000	0.000	0.000
32	A	32	ARG	1	0.940	0.969	12.762	20.730	20.730	0.000	0.000	0.000
33	A	33	LEU	0	0.006	0.028	17.225	0.412	0.412	0.000	0.000	0.000
34	A	34	LEU	0	0.058	0.023	20.738	0.419	0.419	0.000	0.000	0.000
35	A	35	GLN	0	0.014	0.015	14.415	0.181	0.181	0.000	0.000	0.000
36	A	36	THR	0	-0.093	-0.061	20.083	0.350	0.350	0.000	0.000	0.000
37	A	37	LYS	1	0.864	0.944	22.286	11.768	11.768	0.000	0.000	0.000
38	A	38	ASN	0	-0.051	-0.017	23.896	0.303	0.303	0.000	0.000	0.000
39	A	39	TYR	0	-0.040	-0.029	19.717	-0.040	-0.040	0.000	0.000	0.000
40	A	40	ASP	-1	-0.818	-0.895	24.677	-9.899	-9.899	0.000	0.000	0.000
41	A	41	ILE	0	0.015	-0.005	27.350	-0.201	-0.201	0.000	0.000	0.000
42	A	42	GLY	0	0.006	0.007	29.270	0.078	0.078	0.000	0.000	0.000
43	A	43	ALA	0	-0.011	-0.012	28.750	0.070	0.070	0.000	0.000	0.000
44	A	44	ALA	0	-0.025	-0.016	25.675	-0.156	-0.156	0.000	0.000	0.000
45	A	45	LEU	0	0.002	-0.013	27.357	-0.099	-0.099	0.000	0.000	0.000
46	A	46	ASP	-1	-0.938	-0.957	30.258	-9.084	-9.084	0.000	0.000	0.000
47	A	47	THR	0	-0.068	-0.051	25.510	-0.150	-0.150	0.000	0.000	0.000
48	A	48	ILE	0	-0.015	0.005	25.986	-0.311	-0.311	0.000	0.000	0.000
49	A	49	GLN	0	-0.006	0.017	27.960	-0.043	-0.043	0.000	0.000	0.000
50	A	50	TYR	0	0.019	0.004	30.587	0.100	0.100	0.000	0.000	0.000
51	A	51	SER	0	-0.062	-0.027	27.559	-0.484	-0.484	0.000	0.000	0.000
52	A	52	LYS	1	0.895	0.943	29.675	10.063	10.063	0.000	0.000	0.000
53	A	53	HIS	0	0.109	0.066	31.730	0.692	0.692	0.000	0.000	0.000

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