FMO DATABASE

FMODB ID: 87J6Y

Calculation Name: 2ROO-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ROO

Chain ID: A

ChEMBL ID:

UniProt ID: P83560

Base Structure: SolutionNMR

Registration Date: 2025-10-04

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	39
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-207062.36128
FMO2-HF: Nuclear repulsion	187082.669932
FMO2-HF: Total energy	-19979.691348
FMO2-MP2: Total energy	-20031.12129

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:CYS)

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

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.
29.511	33.503	19.911	-9.767	-14.133	-0.069

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.909

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	SER	0	0.027	0.000	1.771	-9.634	-14.948	18.054	-5.591	-7.148	-0.050
4	A	4	LYS	1	0.942	0.962	3.614	24.292	24.331	0.030	0.250	-0.318	0.000
8	A	8	CYS	0	-0.002	-0.012	3.706	-9.223	-8.985	0.013	-0.077	-0.174	0.000
11	A	11	LYS	1	0.922	0.948	5.124	19.269	19.264	-0.002	-0.003	0.011	0.000
12	A	12	LYS	1	0.910	0.942	4.473	23.231	23.297	-0.002	-0.019	-0.045	0.000
13	A	13	ASP	-1	-0.811	-0.880	2.903	-79.244	-74.463	0.307	-2.478	-2.610	-0.020
16	A	17	GLY	0	0.006	0.007	3.833	-2.123	-0.376	-0.012	-0.835	-0.900	0.005
17	A	18	TYR	0	-0.026	-0.044	2.160	2.702	4.645	1.527	-0.945	-2.524	-0.004
18	A	19	ASN	0	-0.020	-0.014	4.319	-0.782	-0.476	0.000	-0.065	-0.241	0.000
19	A	21	VAL	0	-0.020	-0.010	5.846	3.464	3.547	-0.002	-0.002	-0.080	0.000
29	A	32	GLU	-1	-0.812	-0.878	5.824	-18.158	-18.050	-0.002	-0.002	-0.104	0.000
5	A	5	ARG	1	0.883	0.942	6.756	27.565	27.565	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.015	0.015	5.881	1.191	1.191	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.044	0.026	5.327	-2.209	-2.209	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.967	0.979	5.031	40.347	40.347	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.898	-0.955	6.130	-23.817	-23.817	0.000	0.000	0.000	0.000
20	A	22	TYR	0	0.043	0.013	9.525	-1.024	-1.024	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.010	0.000	11.939	1.413	1.413	0.000	0.000	0.000	0.000
22	A	24	TRP	0	0.039	0.010	14.057	0.656	0.656	0.000	0.000	0.000	0.000
23	A	25	TYR	0	-0.004	0.007	15.157	0.150	0.150	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.066	-0.034	14.616	0.982	0.982	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.018	0.000	16.333	-0.607	-0.607	0.000	0.000	0.000	0.000
26	A	28	GLN	0	0.037	0.011	11.058	-1.368	-1.368	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.037	0.015	8.497	2.598	2.598	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.012	0.000	8.101	-2.449	-2.449	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.957	0.989	6.913	16.178	16.178	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.833	0.878	8.576	21.826	21.826	0.000	0.000	0.000	0.000
32	A	35	TRP	0	-0.006	0.025	7.741	0.144	0.144	0.000	0.000	0.000	0.000
33	A	36	LYS	1	1.022	1.004	11.757	13.207	13.207	0.000	0.000	0.000	0.000
34	A	37	TYR	0	-0.057	-0.020	14.204	0.477	0.477	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.005	-0.007	8.664	-0.743	-0.743	0.000	0.000	0.000	0.000
36	A	39	PHE	0	0.037	0.025	13.071	0.533	0.533	0.000	0.000	0.000	0.000
37	A	40	THR	0	-0.035	-0.018	12.194	-0.958	-0.958	0.000	0.000	0.000	0.000
38	A	41	GLY	0	-0.017	-0.013	9.931	0.342	0.342	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.966	-0.977	8.320	-18.717	-18.717	0.000	0.000	0.000	0.000

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