FMO DATABASE

FMODB ID: ZVG7N

Calculation Name: 1RMR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RMR

Chain ID: A

ChEMBL ID:

UniProt ID: P83658

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-320205.76605
FMO2-HF: Nuclear repulsion	292775.778073
FMO2-HF: Total energy	-27429.987977
FMO2-MP2: Total energy	-27501.018011

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(A:1:ASN)

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

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.
-1.801	0.241	-0.014	-1.047	-0.981	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.028

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	DVA	0	0.020	0.011	3.318	0.666	2.682	-0.013	-1.043	-0.960	0.002
4	A	4	HIS	0	0.058	0.035	4.996	-1.890	-1.864	-0.001	-0.004	-0.021	0.000
5	A	5	PRO	0	0.001	-0.008	6.577	0.272	0.272	0.000	0.000	0.000	0.000
6	A	6	CYS	0	0.040	0.041	9.141	0.150	0.150	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.048	-0.016	10.554	0.237	0.237	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.801	-0.905	12.255	-0.953	-0.953	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.066	-0.051	11.177	0.056	0.056	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.053	-0.030	13.216	0.080	0.080	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.015	0.008	16.699	0.079	0.079	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.109	-0.055	14.708	0.057	0.057	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.895	-0.931	15.763	-0.326	-0.326	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.024	-0.033	15.505	-0.126	-0.126	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.898	0.960	11.395	1.375	1.375	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.855	-0.935	17.260	-0.347	-0.347	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.057	-0.014	20.326	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.909	-0.932	16.389	-0.694	-0.694	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.014	-0.014	19.205	0.048	0.048	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.112	-0.036	16.719	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.022	0.025	11.472	-0.079	-0.079	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.001	-0.027	12.194	-0.082	-0.082	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.025	0.013	14.389	0.049	0.049	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.053	-0.039	17.249	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.004	0.023	20.093	0.021	0.021	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.903	-0.940	16.769	-0.322	-0.322	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.071	-0.056	15.147	-0.073	-0.073	0.000	0.000	0.000	0.000
28	A	30	TYR	0	0.013	-0.009	16.260	0.050	0.050	0.000	0.000	0.000	0.000
29	A	31	PHE	0	0.013	-0.006	19.916	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.015	-0.006	21.513	0.015	0.015	0.000	0.000	0.000	0.000
31	A	33	ASN	0	0.032	0.004	23.927	0.006	0.006	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.028	0.025	27.680	0.009	0.009	0.000	0.000	0.000	0.000
33	A	35	GLY	0	-0.022	-0.008	30.210	0.007	0.007	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.048	-0.037	25.788	0.012	0.012	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.058	-0.030	28.109	0.001	0.001	0.000	0.000	0.000	0.000
36	A	38	CYS	0	-0.006	-0.002	22.148	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.887	0.935	24.860	0.014	0.014	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.923	0.961	27.432	0.013	0.013	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.021	0.017	30.855	0.008	0.008	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.908	0.931	31.102	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.016	0.005	35.169	0.004	0.004	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.809	-0.881	37.712	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.040	0.017	38.017	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.082	-0.033	36.484	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.042	-0.032	32.111	0.009	0.009	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.776	-0.871	28.446	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	49	TYR	0	0.036	-0.003	29.163	0.003	0.003	0.000	0.000	0.000	0.000
48	A	51	THR	0	0.042	-0.010	26.772	0.003	0.003	0.000	0.000	0.000	0.000
49	A	52	GLY	0	-0.010	0.005	26.971	0.008	0.008	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.039	-0.020	26.368	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.024	-0.008	23.710	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.054	0.035	18.776	0.008	0.008	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.871	-0.924	20.331	-0.128	-0.128	0.000	0.000	0.000	0.000
54	A	58	PRO	0	0.008	0.023	24.627	0.020	0.020	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.871	0.914	27.758	0.015	0.015	0.000	0.000	0.000	0.000
56	A	60	ASN	0	0.012	-0.001	30.085	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.897	0.923	30.004	0.068	0.068	0.000	0.000	0.000	0.000
58	A	62	TYR	0	0.023	0.026	35.948	0.002	0.002	0.000	0.000	0.000	0.000
59	A	63	ASN	0	-0.094	-0.031	34.241	0.010	0.010	0.000	0.000	0.000	0.000
60	A	64	VAL	0	0.039	0.037	37.009	-0.001	-0.001	0.000	0.000	0.000	0.000

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