FMO DATABASE

FMODB ID: N9VKQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-316434.63022
FMO2-HF: Nuclear repulsion	291733.001266
FMO2-HF: Total energy	-24701.628954
FMO2-MP2: Total energy	-24775.011848

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.
-18.105	-12.857	1.717	-3.298	-3.667	-0.026

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 : 0.033 / q_NPA : 0.019

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	-0.028	-0.011	3.598	-0.682	0.904	-0.003	-0.830	-0.753	0.004
4	A	3	VAL	0	-0.003	0.008	2.278	0.521	1.358	0.665	-0.568	-0.934	-0.003
5	A	4	THR	0	-0.037	-0.079	4.605	-0.073	-0.025	-0.001	-0.011	-0.037	0.000
6	A	5	VAL	0	-0.025	-0.013	8.112	0.019	0.019	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.954	-0.982	10.422	0.271	0.271	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.015	0.016	13.813	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	8	VAL	0	-0.005	-0.015	16.639	0.032	0.032	0.000	0.000	0.000	0.000
10	A	9	GLY	0	-0.074	-0.036	19.033	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.978	-0.983	20.047	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.941	-0.961	17.026	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.012	-0.015	12.732	0.006	0.006	0.000	0.000	0.000	0.000
14	A	13	SER	0	-0.067	-0.029	12.774	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.874	-0.878	8.098	0.752	0.752	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.008	0.005	7.898	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	16	ALA	0	-0.043	-0.027	6.581	-0.480	-0.480	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.036	-0.023	4.161	0.319	0.463	-0.001	-0.032	-0.111	0.000
19	A	18	ASP	-1	-0.951	-0.979	6.305	-2.642	-2.642	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.942	-0.979	7.219	-2.553	-2.553	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.993	-0.991	8.239	-1.344	-1.344	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.003	0.022	8.779	0.282	0.282	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.049	-0.037	8.939	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	23	TYR	0	0.045	-0.002	8.013	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.006	-0.007	10.948	0.075	0.075	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.860	-0.938	10.774	-1.009	-1.009	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.006	-0.002	6.548	0.069	0.069	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.028	-0.008	10.623	0.134	0.134	0.000	0.000	0.000	0.000
29	A	28	ARG	1	0.900	0.951	14.167	0.723	0.723	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.048	-0.013	11.868	0.054	0.054	0.000	0.000	0.000	0.000
31	A	30	VAL	0	-0.034	-0.010	12.814	0.047	0.047	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.959	-0.966	15.445	-0.265	-0.265	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.006	0.013	17.427	0.048	0.048	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.032	-0.059	18.676	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	34	PRO	0	0.021	-0.004	16.874	0.026	0.026	0.000	0.000	0.000	0.000
36	A	35	HIS	0	-0.007	0.024	18.725	0.009	0.009	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.990	-0.992	21.651	-0.170	-0.170	0.000	0.000	0.000	0.000
38	A	37	VAL	0	-0.010	0.011	17.119	0.027	0.027	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.067	-0.038	18.113	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.052	0.036	11.795	0.024	0.024	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.039	-0.036	14.020	0.013	0.013	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.045	0.031	9.740	0.037	0.037	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.893	-0.944	12.095	0.731	0.731	0.000	0.000	0.000	0.000
44	A	43	GLY	0	-0.029	-0.014	14.050	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.822	0.901	15.937	-0.142	-0.142	0.000	0.000	0.000	0.000
46	A	45	PRO	0	0.018	0.017	15.532	0.001	0.001	0.000	0.000	0.000	0.000
47	A	46	VAL	0	-0.023	-0.005	11.878	0.029	0.029	0.000	0.000	0.000	0.000
48	A	47	PRO	0	-0.020	-0.012	15.086	0.003	0.003	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.888	-0.957	14.568	-0.454	-0.454	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.920	-0.960	14.152	-0.548	-0.548	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.073	-0.028	10.955	0.046	0.046	0.000	0.000	0.000	0.000
52	A	51	SER	0	-0.009	-0.014	9.114	-0.133	-0.133	0.000	0.000	0.000	0.000
53	A	52	VAL	0	0.012	-0.002	4.038	0.348	0.428	-0.001	-0.010	-0.069	0.000
54	A	53	GLU	-1	-0.874	-0.916	2.364	-12.003	-9.450	1.058	-1.847	-1.763	-0.027
55	A	54	VAL	0	-0.053	-0.030	6.068	0.564	0.564	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.825	-0.906	9.271	-0.803	-0.803	0.000	0.000	0.000	0.000
57	A	56	ARG	1	0.831	0.892	11.678	0.361	0.361	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.057	0.038	13.841	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.883	0.940	16.406	0.151	0.151	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.057	0.026	19.852	0.017	0.017	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.017	-0.004	22.058	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.934	0.955	25.290	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.071	0.032	27.144	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	63	ILE	0	0.005	0.020	29.826	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.977	0.959	32.711	0.006	0.006	0.000	0.000	0.000	0.000
66	A	65	GLY	0	-0.011	0.022	33.553	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)