FMO DATABASE

FMODB ID: JL6N9

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	OptHSide
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	-316803.552841
FMO2-HF: Nuclear repulsion	292101.652873
FMO2-HF: Total energy	-24701.899967
FMO2-MP2: Total energy	-24775.280009

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.
-18.088	-13.487	3.101	-3.603	-4.098	-0.03

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 : 0.031 / q_NPA : 0.018

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	2	ASN	0	-0.080	-0.031	3.630	-0.807	0.821	-0.004	-0.838	-0.786	0.004
4	A	3	VAL	0	-0.005	0.001	2.320	0.292	1.196	0.854	-0.693	-1.065	-0.003
5	A	4	THR	0	-0.022	-0.032	4.595	-0.055	-0.001	-0.001	-0.014	-0.039	0.000
6	A	5	VAL	0	-0.027	-0.012	8.097	0.020	0.020	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.937	-0.978	10.411	0.252	0.252	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.012	0.017	13.798	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	8	VAL	0	-0.010	-0.014	16.628	0.029	0.029	0.000	0.000	0.000	0.000
10	A	9	GLY	0	-0.075	-0.037	19.019	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.981	-0.985	19.996	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.937	-0.961	17.149	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.032	-0.021	12.949	0.010	0.010	0.000	0.000	0.000	0.000
14	A	13	SER	0	-0.049	-0.024	12.771	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.851	-0.901	7.880	0.685	0.685	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.016	0.005	7.886	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.036	-0.021	6.585	-0.465	-0.465	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.024	-0.022	4.159	0.311	0.459	-0.001	-0.029	-0.118	0.000
19	A	18	ASP	-1	-0.861	-0.921	6.326	-2.499	-2.499	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.913	-0.966	7.213	-2.566	-2.566	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.989	-0.985	8.249	-1.298	-1.298	0.000	0.000	0.000	0.000
22	A	21	GLY	0	-0.018	0.010	8.774	0.284	0.284	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.050	-0.053	8.949	-0.063	-0.063	0.000	0.000	0.000	0.000
24	A	23	TYR	0	0.034	-0.009	8.322	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.003	0.001	10.952	0.069	0.069	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.843	-0.904	10.883	-0.938	-0.938	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.002	0.006	6.456	0.058	0.058	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.027	-0.012	10.627	0.130	0.130	0.000	0.000	0.000	0.000
29	A	28	ARG	1	0.884	0.936	14.168	0.699	0.699	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.045	-0.014	11.868	0.052	0.052	0.000	0.000	0.000	0.000
31	A	30	VAL	0	-0.039	-0.014	12.768	0.047	0.047	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.960	-0.965	15.444	-0.254	-0.254	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.008	0.005	17.388	0.048	0.048	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.019	-0.041	18.679	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	34	PRO	0	0.004	-0.004	16.676	0.028	0.028	0.000	0.000	0.000	0.000
36	A	35	HIS	0	-0.026	0.008	18.728	0.008	0.008	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.984	-0.992	21.650	-0.172	-0.172	0.000	0.000	0.000	0.000
38	A	37	VAL	0	-0.002	0.010	17.082	0.026	0.026	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.065	-0.033	18.151	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.053	0.033	11.808	0.024	0.024	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.042	-0.033	14.006	0.011	0.011	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.057	0.034	9.742	0.037	0.037	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.887	-0.942	12.081	0.735	0.735	0.000	0.000	0.000	0.000
44	A	43	GLY	0	-0.025	-0.013	14.033	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.816	0.899	15.919	-0.136	-0.136	0.000	0.000	0.000	0.000
46	A	45	PRO	0	0.017	0.016	15.520	0.000	0.000	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.016	-0.001	11.827	0.028	0.028	0.000	0.000	0.000	0.000
48	A	47	PRO	0	-0.027	-0.015	15.142	0.003	0.003	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.867	-0.953	14.573	-0.478	-0.478	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.923	-0.960	14.159	-0.536	-0.536	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.081	-0.031	10.681	0.056	0.056	0.000	0.000	0.000	0.000
52	A	51	SER	0	0.003	-0.015	9.000	-0.148	-0.148	0.000	0.000	0.000	0.000
53	A	52	VAL	0	0.006	-0.011	4.120	0.307	0.381	-0.001	-0.008	-0.064	0.000
54	A	53	GLU	-1	-0.866	-0.914	2.172	-11.867	-10.074	2.254	-2.021	-2.026	-0.031
55	A	54	VAL	0	-0.051	-0.020	6.067	0.560	0.560	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.817	-0.896	9.265	-0.746	-0.746	0.000	0.000	0.000	0.000
57	A	56	ARG	1	0.817	0.888	11.673	0.362	0.362	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.049	0.030	13.882	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.899	0.950	16.398	0.154	0.154	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.052	0.022	19.843	0.017	0.017	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.013	-0.003	22.048	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.934	0.957	25.280	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.071	0.033	26.879	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	63	ILE	0	0.006	0.017	29.815	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.984	0.965	32.680	0.007	0.007	0.000	0.000	0.000	0.000
66	A	65	GLY	0	-0.019	0.019	33.541	0.004	0.004	0.000	0.000	0.000	0.000

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