FMO DATABASE

FMODB ID: 4JZZN

Calculation Name: 4AVR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AVR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HVT6

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	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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-669676.194485
FMO2-HF: Nuclear repulsion	633270.422975
FMO2-HF: Total energy	-36405.771509
FMO2-MP2: Total energy	-36511.800472

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:MET)

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

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.
-20.199	-14.967	13.213	-7.032	-11.413	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.014

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	THR	0	-0.060	-0.057	3.801	0.464	3.298	-0.021	-1.526	-1.287	0.007
4	A	4	GLY	0	0.022	0.016	6.273	-0.277	-0.277	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.818	-0.880	9.931	0.094	0.094	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.021	0.008	12.129	-0.141	-0.141	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.052	-0.061	13.751	0.065	0.065	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.009	-0.010	16.753	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.081	-0.047	18.201	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.035	0.016	22.060	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.021	-0.011	25.711	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.968	0.982	28.140	0.097	0.097	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.043	0.025	24.011	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.033	-0.009	27.443	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.020	0.015	28.262	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.012	0.000	27.985	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.859	0.922	27.023	0.144	0.144	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.015	0.003	21.737	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.007	-0.022	20.862	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.045	-0.009	20.490	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.033	0.023	22.459	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.795	-0.833	22.055	-0.213	-0.213	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.911	0.957	25.214	0.113	0.113	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.074	0.032	21.410	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.062	0.020	23.815	0.026	0.026	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.003	-0.005	23.460	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.010	0.008	23.457	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.016	0.034	21.695	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	MET	0	0.017	0.034	15.803	0.017	0.017	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.010	-0.005	16.786	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.001	-0.010	13.434	0.031	0.031	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.006	0.027	15.431	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.079	0.030	8.433	0.160	0.160	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.866	0.933	12.710	0.674	0.674	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.012	-0.008	10.824	0.042	0.042	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.000	0.020	7.623	0.072	0.072	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.062	0.031	11.763	0.101	0.101	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.029	0.009	14.564	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.013	-0.007	16.528	0.021	0.021	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.024	-0.003	11.205	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.984	0.984	11.899	0.410	0.410	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.028	0.012	6.515	-0.096	-0.096	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.902	0.955	4.877	1.189	1.189	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.007	0.003	6.369	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.008	-0.018	6.314	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.027	0.008	8.606	0.215	0.215	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.059	-0.045	7.306	0.192	0.192	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.840	-0.914	11.220	0.504	0.504	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.063	-0.047	14.503	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.933	0.969	7.415	-1.867	-1.867	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.883	0.969	11.439	-0.253	-0.253	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.020	-0.017	8.715	0.034	0.034	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.001	0.008	10.548	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.019	-0.010	9.639	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.027	-0.004	11.564	0.055	0.055	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.816	0.869	12.624	0.191	0.191	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.025	-0.013	10.917	0.041	0.041	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.013	-0.035	14.691	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.715	-0.832	17.099	-0.242	-0.242	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.832	0.897	14.770	0.509	0.509	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.029	0.039	17.987	0.042	0.042	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.015	-0.006	14.086	-0.056	-0.056	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.023	-0.007	16.949	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.940	0.984	18.366	0.179	0.179	0.000	0.000	0.000	0.000
65	A	65	ARG	1	1.009	0.989	17.006	0.178	0.178	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.046	0.028	14.276	0.056	0.056	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.805	0.913	13.620	0.183	0.183	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.025	-0.007	6.927	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.034	-0.016	9.575	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.795	-0.867	12.289	-0.176	-0.176	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.004	-0.012	13.575	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.010	-0.021	16.353	0.030	0.030	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.900	0.927	19.379	0.059	0.059	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.916	0.954	20.583	0.035	0.035	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.020	-0.005	15.888	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.038	0.012	16.737	0.038	0.038	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.822	-0.899	18.630	0.033	0.033	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.018	-0.008	16.908	0.030	0.030	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.005	0.002	11.824	0.043	0.043	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.024	0.004	15.546	0.063	0.063	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.011	0.005	15.921	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.023	-0.003	19.068	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.971	0.976	22.516	-0.117	-0.117	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.022	0.015	18.689	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.010	0.016	21.261	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.029	-0.037	17.153	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.023	0.015	14.428	0.036	0.036	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.014	0.039	11.168	-0.102	-0.102	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.004	-0.017	8.577	0.141	0.141	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.938	0.972	2.677	-11.889	-13.208	7.379	-1.712	-4.348	0.011
91	A	91	ILE	0	-0.029	-0.022	4.138	-0.405	-0.053	0.000	-0.074	-0.277	0.000
92	A	92	GLU	-1	-0.808	-0.908	2.229	-10.765	-7.578	5.837	-3.744	-5.281	-0.038
93	A	93	SER	0	-0.004	-0.008	3.650	-0.054	0.124	0.018	0.024	-0.220	0.000
94	A	94	LEU	0	-0.032	-0.006	6.375	0.253	0.253	0.000	0.000	0.000	0.000

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