FMO DATABASE

FMODB ID: 1VR7Z

Calculation Name: 1RH5-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1RH5

Chain ID: B

ChEMBL ID:

UniProt ID: Q57817

Base Structure: X-ray

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	56
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-215642.291221
FMO2-HF: Nuclear repulsion	194134.290262
FMO2-HF: Total energy	-21508.000959
FMO2-MP2: Total energy	-21572.24205

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(B:11:LEU)

Summations of interaction energy for fragment #1(B:11:LEU)

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.
-48.877	-40.873	6.58	-7.819	-6.766	-0.09

Interaction energy analysis for fragmet #1(B:11:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.914

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	B	13	GLU	-1	-0.730	-0.865	1.955	-106.701	-99.156	6.582	-7.759	-6.369	-0.090
4	B	14	PHE	0	0.050	0.028	3.615	7.991	8.272	-0.001	-0.035	-0.245	0.000
5	B	15	ILE	0	-0.003	-0.004	5.091	5.866	6.044	-0.001	-0.025	-0.152	0.000
6	B	16	GLU	-1	-0.831	-0.897	7.373	-21.207	-21.207	0.000	0.000	0.000	0.000
7	B	17	GLU	-1	-0.860	-0.940	8.323	-24.022	-24.022	0.000	0.000	0.000	0.000
8	B	18	CYS	0	-0.077	-0.033	9.176	3.379	3.379	0.000	0.000	0.000	0.000
9	B	19	ARG	1	0.923	0.956	11.440	25.268	25.268	0.000	0.000	0.000	0.000
10	B	20	ARG	1	0.838	0.916	12.817	24.748	24.748	0.000	0.000	0.000	0.000
11	B	21	VAL	0	0.039	0.009	14.024	1.553	1.553	0.000	0.000	0.000	0.000
12	B	22	TRP	0	-0.050	-0.026	15.486	1.000	1.000	0.000	0.000	0.000	0.000
13	B	23	LEU	0	-0.011	-0.005	17.279	1.015	1.015	0.000	0.000	0.000	0.000
14	B	24	VAL	0	-0.018	0.000	18.956	0.922	0.922	0.000	0.000	0.000	0.000
15	B	25	LEU	0	-0.024	-0.001	19.490	0.718	0.718	0.000	0.000	0.000	0.000
16	B	26	LYS	1	0.926	0.966	22.395	11.585	11.585	0.000	0.000	0.000	0.000
17	B	27	LYS	1	0.957	0.973	26.082	11.173	11.173	0.000	0.000	0.000	0.000
18	B	28	PRO	0	0.041	0.017	28.023	0.240	0.240	0.000	0.000	0.000	0.000
19	B	29	THR	0	0.015	0.012	30.804	0.063	0.063	0.000	0.000	0.000	0.000
20	B	30	LYS	1	0.924	0.956	34.288	8.803	8.803	0.000	0.000	0.000	0.000
21	B	31	ASP	-1	-0.800	-0.907	37.030	-8.467	-8.467	0.000	0.000	0.000	0.000
22	B	32	GLU	-1	-0.909	-0.943	31.703	-9.851	-9.851	0.000	0.000	0.000	0.000
23	B	33	TYR	0	-0.017	-0.011	32.933	0.004	0.004	0.000	0.000	0.000	0.000
24	B	34	LEU	0	-0.020	-0.030	35.477	0.131	0.131	0.000	0.000	0.000	0.000
25	B	35	ALA	0	-0.014	0.010	37.913	0.216	0.216	0.000	0.000	0.000	0.000
26	B	36	VAL	0	0.043	0.012	33.279	0.132	0.132	0.000	0.000	0.000	0.000
27	B	37	ALA	0	0.017	0.018	36.607	0.068	0.068	0.000	0.000	0.000	0.000
28	B	38	LYS	1	0.922	0.968	38.176	7.585	7.585	0.000	0.000	0.000	0.000
29	B	39	VAL	0	0.019	0.014	38.313	0.141	0.141	0.000	0.000	0.000	0.000
30	B	40	THR	0	-0.018	-0.024	35.424	0.083	0.083	0.000	0.000	0.000	0.000
31	B	41	ALA	0	0.025	0.017	38.883	0.097	0.097	0.000	0.000	0.000	0.000
32	B	42	LEU	0	0.007	0.020	41.550	0.161	0.161	0.000	0.000	0.000	0.000
33	B	43	GLY	0	0.029	0.015	41.795	0.150	0.150	0.000	0.000	0.000	0.000
34	B	44	ILE	0	-0.001	-0.010	37.997	0.088	0.088	0.000	0.000	0.000	0.000
35	B	45	SER	0	-0.027	-0.025	42.339	0.155	0.155	0.000	0.000	0.000	0.000
36	B	46	LEU	0	-0.017	0.003	45.736	0.148	0.148	0.000	0.000	0.000	0.000
37	B	47	LEU	0	0.004	-0.003	41.432	0.119	0.119	0.000	0.000	0.000	0.000
38	B	48	GLY	0	0.017	0.011	45.573	0.081	0.081	0.000	0.000	0.000	0.000
39	B	49	ILE	0	-0.010	-0.008	46.623	0.137	0.137	0.000	0.000	0.000	0.000
40	B	50	ILE	0	0.004	0.001	48.212	0.139	0.139	0.000	0.000	0.000	0.000
41	B	51	GLY	0	0.024	0.010	48.047	0.092	0.092	0.000	0.000	0.000	0.000
42	B	52	TYR	0	-0.023	-0.016	49.044	0.082	0.082	0.000	0.000	0.000	0.000
43	B	53	ILE	0	0.000	-0.012	51.465	0.120	0.120	0.000	0.000	0.000	0.000
44	B	54	ILE	0	-0.004	0.010	51.091	0.119	0.119	0.000	0.000	0.000	0.000
45	B	55	HIS	0	0.012	-0.002	50.497	0.090	0.090	0.000	0.000	0.000	0.000
46	B	56	VAL	0	-0.003	0.017	52.643	0.068	0.068	0.000	0.000	0.000	0.000
47	B	57	PRO	0	0.020	0.017	55.115	0.085	0.085	0.000	0.000	0.000	0.000
48	B	58	ALA	0	0.042	0.022	55.036	0.083	0.083	0.000	0.000	0.000	0.000
49	B	59	THR	0	-0.080	-0.057	53.860	0.027	0.027	0.000	0.000	0.000	0.000
50	B	60	TYR	0	-0.001	0.000	56.274	0.062	0.062	0.000	0.000	0.000	0.000
51	B	61	ILE	0	0.014	0.008	59.693	0.076	0.076	0.000	0.000	0.000	0.000
52	B	62	LYS	1	0.922	0.946	53.002	5.970	5.970	0.000	0.000	0.000	0.000
53	B	63	GLY	0	-0.021	-0.007	59.448	0.001	0.001	0.000	0.000	0.000	0.000
54	B	64	ILE	0	-0.019	-0.009	60.569	0.055	0.055	0.000	0.000	0.000	0.000
55	B	65	LEU	0	-0.057	-0.030	63.503	0.081	0.081	0.000	0.000	0.000	0.000
56	B	66	LYS	0	-0.033	0.016	58.395	0.401	0.401	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:LEU)