FMO DATABASE

FMODB ID: LJ319

Calculation Name: 1RH5-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RH5

Chain ID: B

ChEMBL ID:

UniProt ID: Q57817

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	56
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-216440.90169
FMO2-HF: Nuclear repulsion	194933.416467
FMO2-HF: Total energy	-21507.485223
FMO2-MP2: Total energy	-21571.868586

3D Structure

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.
-6.166	-0.784	0.064	-2.59	-2.858	0.006

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 : 0 / q_Mulliken : 0.052 / q_NPA : 0.024

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	-0.843	-0.918	3.297	-3.653	1.140	0.065	-2.476	-2.383	0.006
4	B	14	PHE	0	0.032	0.023	3.665	-1.729	-1.387	0.000	-0.061	-0.281	0.000
5	B	15	ILE	0	-0.031	-0.012	4.745	-0.406	-0.159	-0.001	-0.053	-0.194	0.000
6	B	16	GLU	-1	-0.897	-0.950	7.241	0.598	0.598	0.000	0.000	0.000	0.000
7	B	17	GLU	-1	-0.833	-0.926	8.503	0.389	0.389	0.000	0.000	0.000	0.000
8	B	18	CYS	0	-0.099	-0.039	8.985	-0.162	-0.162	0.000	0.000	0.000	0.000
9	B	19	ARG	1	0.951	0.962	11.648	-0.434	-0.434	0.000	0.000	0.000	0.000
10	B	20	ARG	1	0.954	0.987	13.105	-0.521	-0.521	0.000	0.000	0.000	0.000
11	B	21	VAL	0	0.056	0.021	14.166	-0.041	-0.041	0.000	0.000	0.000	0.000
12	B	22	TRP	0	-0.112	-0.037	15.530	-0.022	-0.022	0.000	0.000	0.000	0.000
13	B	23	LEU	0	-0.010	-0.003	17.208	-0.019	-0.019	0.000	0.000	0.000	0.000
14	B	24	VAL	0	-0.078	-0.027	18.623	-0.014	-0.014	0.000	0.000	0.000	0.000
15	B	25	LEU	0	0.000	0.000	19.714	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	26	LYS	1	0.935	0.975	22.572	-0.079	-0.079	0.000	0.000	0.000	0.000
17	B	27	LYS	1	0.951	0.963	26.287	-0.063	-0.063	0.000	0.000	0.000	0.000
18	B	28	PRO	0	0.048	0.014	28.185	0.000	0.000	0.000	0.000	0.000	0.000
19	B	29	THR	0	0.028	0.042	30.997	0.001	0.001	0.000	0.000	0.000	0.000
20	B	30	LYS	1	0.962	0.962	34.372	-0.035	-0.035	0.000	0.000	0.000	0.000
21	B	31	ASP	-1	-0.818	-0.927	36.854	0.030	0.030	0.000	0.000	0.000	0.000
22	B	32	GLU	-1	-0.943	-0.957	31.493	0.026	0.026	0.000	0.000	0.000	0.000
23	B	33	TYR	0	-0.028	-0.018	32.973	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	34	LEU	0	-0.012	-0.026	35.468	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	35	ALA	0	0.012	0.024	37.351	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	36	VAL	0	0.064	0.012	33.399	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	37	ALA	0	-0.012	-0.003	36.620	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	38	LYS	1	0.931	0.963	38.102	-0.015	-0.015	0.000	0.000	0.000	0.000
29	B	39	VAL	0	0.000	0.018	37.822	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	40	THR	0	-0.020	-0.014	35.489	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	41	ALA	0	0.017	0.016	38.769	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	42	LEU	0	0.024	0.030	41.210	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	43	GLY	0	0.040	0.016	41.863	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	44	ILE	0	-0.005	-0.006	38.064	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	45	SER	0	-0.003	-0.012	42.152	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	46	LEU	0	-0.018	0.018	45.232	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	47	LEU	0	-0.010	-0.020	40.883	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	48	GLY	0	0.027	0.007	45.037	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	49	ILE	0	-0.009	-0.017	46.264	0.000	0.000	0.000	0.000	0.000	0.000
40	B	50	ILE	0	0.001	0.007	48.107	0.000	0.000	0.000	0.000	0.000	0.000
41	B	51	GLY	0	0.017	-0.004	47.885	0.000	0.000	0.000	0.000	0.000	0.000
42	B	52	TYR	0	-0.024	-0.007	48.920	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	53	ILE	0	-0.013	-0.023	51.194	0.000	0.000	0.000	0.000	0.000	0.000
44	B	54	ILE	0	-0.017	0.008	51.143	0.000	0.000	0.000	0.000	0.000	0.000
45	B	55	HIS	0	0.027	0.009	50.362	0.000	0.000	0.000	0.000	0.000	0.000
46	B	56	VAL	0	0.020	0.043	52.506	0.000	0.000	0.000	0.000	0.000	0.000
47	B	57	PRO	0	0.005	0.016	54.883	0.000	0.000	0.000	0.000	0.000	0.000
48	B	58	ALA	0	0.057	0.022	55.012	0.000	0.000	0.000	0.000	0.000	0.000
49	B	59	THR	0	-0.082	-0.086	54.042	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	60	TYR	0	-0.026	-0.007	56.212	0.000	0.000	0.000	0.000	0.000	0.000
51	B	61	ILE	0	0.050	0.027	59.484	0.000	0.000	0.000	0.000	0.000	0.000
52	B	62	LYS	1	0.925	0.958	53.257	0.018	0.018	0.000	0.000	0.000	0.000
53	B	63	GLY	0	-0.045	-0.025	59.469	0.000	0.000	0.000	0.000	0.000	0.000
54	B	64	ILE	0	0.008	0.017	60.359	0.000	0.000	0.000	0.000	0.000	0.000
55	B	65	LEU	0	-0.060	-0.027	63.216	0.000	0.000	0.000	0.000	0.000	0.000
56	B	66	LYS	1	0.916	0.981	57.898	0.016	0.016	0.000	0.000	0.000	0.000

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