FMO DATABASE

FMODB ID: 393LL

Calculation Name: 4HRS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HRS

Chain ID: A

ChEMBL ID:

UniProt ID: D4GZE7

Base Structure: X-ray

Registration Date: 2023-06-21

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	66
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-316656.878357
FMO2-HF: Nuclear repulsion	291954.774679
FMO2-HF: Total energy	-24702.103678
FMO2-MP2: Total energy	-24775.480199

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-19.084	-17.774	8.28	-5.225	-4.364	-0.045

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.005

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

Sort

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	2	ASN	0	-0.104	-0.056	3.177	-0.508	1.934	0.022	-1.331	-1.132	0.004
4	A	3	VAL	0	0.004	0.011	2.975	-0.125	0.343	0.037	-0.215	-0.290	-0.001
5	A	4	THR	0	-0.007	-0.020	5.330	0.264	0.310	-0.001	-0.002	-0.042	0.000
6	A	5	VAL	0	-0.030	-0.014	8.641	-0.068	-0.068	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.921	-0.970	11.004	0.019	0.019	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.017	0.019	14.362	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	8	VAL	0	-0.045	-0.030	17.105	0.044	0.044	0.000	0.000	0.000	0.000
10	A	9	GLY	0	-0.055	-0.023	19.149	0.001	0.001	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.990	-0.989	20.684	-0.178	-0.178	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.935	-0.960	17.903	-0.181	-0.181	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.039	-0.029	13.583	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	13	SER	0	-0.058	-0.022	13.451	0.011	0.011	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.848	-0.905	8.328	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	15	VAL	0	-0.002	0.008	8.855	0.053	0.053	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.004	-0.003	7.344	-0.507	-0.507	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.025	-0.017	5.184	0.296	0.296	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.853	-0.928	6.765	-1.777	-1.777	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.884	-0.947	6.584	-1.919	-1.919	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.981	-0.979	7.656	-1.149	-1.149	0.000	0.000	0.000	0.000
22	A	21	GLY	0	-0.009	0.015	9.412	0.234	0.234	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.058	-0.059	9.355	-0.180	-0.180	0.000	0.000	0.000	0.000
24	A	23	TYR	0	-0.016	-0.028	7.527	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.004	-0.009	11.234	0.079	0.079	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.834	-0.885	11.542	-0.927	-0.927	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.008	0.007	6.974	0.035	0.035	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.026	-0.005	11.055	0.125	0.125	0.000	0.000	0.000	0.000
29	A	28	ARG	1	0.824	0.890	14.710	0.764	0.764	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.050	-0.017	12.510	0.064	0.064	0.000	0.000	0.000	0.000
31	A	30	VAL	0	-0.045	-0.020	13.656	0.032	0.032	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.962	-0.969	16.376	-0.317	-0.317	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.008	0.018	18.232	0.048	0.048	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.022	-0.042	19.113	-0.065	-0.065	0.000	0.000	0.000	0.000
35	A	34	PRO	0	-0.007	-0.008	17.005	0.017	0.017	0.000	0.000	0.000	0.000
36	A	35	HIS	0	-0.056	-0.001	19.034	0.005	0.005	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.942	-0.972	21.826	-0.247	-0.247	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.016	0.018	17.428	0.023	0.023	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.083	-0.053	18.299	0.017	0.017	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.046	0.038	11.870	0.030	0.030	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.038	-0.029	13.787	0.049	0.049	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.064	0.032	9.642	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.901	-0.945	11.981	0.322	0.322	0.000	0.000	0.000	0.000
44	A	43	GLY	0	-0.012	0.001	13.960	0.008	0.008	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.795	0.883	15.656	0.076	0.076	0.000	0.000	0.000	0.000
46	A	45	PRO	0	0.032	0.020	15.417	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.014	0.004	11.787	0.037	0.037	0.000	0.000	0.000	0.000
48	A	47	PRO	0	-0.029	-0.014	15.007	0.013	0.013	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.833	-0.930	14.621	-0.599	-0.599	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.916	-0.963	14.454	-0.634	-0.634	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.067	-0.024	10.522	0.098	0.098	0.000	0.000	0.000	0.000
52	A	51	SER	0	0.000	-0.020	8.831	-0.153	-0.153	0.000	0.000	0.000	0.000
53	A	52	VAL	0	0.032	0.008	4.469	0.202	0.258	-0.001	-0.007	-0.048	0.000
54	A	53	GLU	-1	-0.820	-0.895	1.866	-12.972	-14.674	8.223	-3.670	-2.852	-0.048
55	A	54	VAL	0	-0.037	-0.023	5.886	0.655	0.655	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.875	-0.919	8.999	-0.497	-0.497	0.000	0.000	0.000	0.000
57	A	56	ARG	1	0.842	0.907	11.305	0.356	0.356	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.066	0.040	13.273	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.905	0.946	15.762	0.194	0.194	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.050	0.022	19.198	0.012	0.012	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.008	-0.002	21.635	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.895	0.940	25.056	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.062	0.026	26.294	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	63	ILE	0	0.015	0.028	29.511	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.983	0.972	32.028	0.020	0.020	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.015	0.025	32.980	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)