FMO DATABASE

FMODB ID: N936Q

Calculation Name: 1AVY-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AVY

Chain ID: B

ChEMBL ID:

UniProt ID: P10104

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	54
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-203224.822344
FMO2-HF: Nuclear repulsion	182876.61521
FMO2-HF: Total energy	-20348.207134
FMO2-MP2: Total energy	-20408.8714

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(B:432:VAL)

Summations of interaction energy for fragment #1(B:432:VAL)

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.
-4.927	-0.488	0.422	-1.725	-3.136	0

Interaction energy analysis for fragmet #1(B:432:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.026

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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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	B	434	GLN	0	-0.019	-0.012	3.142	-2.925	-0.455	0.017	-1.091	-1.396	0.002
4	B	435	GLU	-1	-0.810	-0.907	3.015	-2.816	-1.620	0.209	-0.371	-1.034	-0.002
5	B	436	VAL	0	-0.025	-0.009	2.865	-0.050	0.723	0.196	-0.263	-0.706	0.000
6	B	437	ASN	0	0.007	0.013	5.485	0.301	0.301	0.000	0.000	0.000	0.000
7	B	438	THR	0	0.033	0.019	7.918	0.047	0.047	0.000	0.000	0.000	0.000
8	B	439	ALA	0	0.025	0.019	8.034	0.103	0.103	0.000	0.000	0.000	0.000
9	B	440	LYS	1	0.925	0.953	8.852	0.352	0.352	0.000	0.000	0.000	0.000
10	B	441	GLY	0	0.023	0.018	11.363	0.046	0.046	0.000	0.000	0.000	0.000
11	B	442	ASN	0	0.026	0.006	12.094	0.069	0.069	0.000	0.000	0.000	0.000
12	B	443	ILE	0	-0.037	-0.010	11.332	0.020	0.020	0.000	0.000	0.000	0.000
13	B	444	SER	0	0.002	-0.013	15.131	0.026	0.026	0.000	0.000	0.000	0.000
14	B	445	SER	0	0.002	0.010	17.429	0.012	0.012	0.000	0.000	0.000	0.000
15	B	446	LEU	0	0.018	0.019	16.672	0.011	0.011	0.000	0.000	0.000	0.000
16	B	447	GLN	0	-0.032	-0.024	18.052	0.014	0.014	0.000	0.000	0.000	0.000
17	B	448	GLY	0	0.011	0.018	21.102	0.013	0.013	0.000	0.000	0.000	0.000
18	B	449	ASP	-1	-0.887	-0.950	22.078	-0.125	-0.125	0.000	0.000	0.000	0.000
19	B	450	VAL	0	-0.050	-0.037	22.591	0.006	0.006	0.000	0.000	0.000	0.000
20	B	451	GLN	0	0.001	0.006	25.110	0.011	0.011	0.000	0.000	0.000	0.000
21	B	452	ALA	0	-0.002	0.000	27.083	0.007	0.007	0.000	0.000	0.000	0.000
22	B	453	LEU	0	-0.052	-0.036	26.696	0.005	0.005	0.000	0.000	0.000	0.000
23	B	454	GLN	0	-0.049	-0.024	26.970	0.002	0.002	0.000	0.000	0.000	0.000
24	B	455	GLU	-1	-0.909	-0.966	30.901	-0.048	-0.048	0.000	0.000	0.000	0.000
25	B	456	ALA	0	-0.069	-0.019	32.986	0.005	0.005	0.000	0.000	0.000	0.000
26	B	457	GLY	0	-0.010	0.004	34.892	0.003	0.003	0.000	0.000	0.000	0.000
27	B	458	TYR	0	-0.063	-0.026	32.190	0.004	0.004	0.000	0.000	0.000	0.000
28	B	459	ILE	0	-0.020	-0.009	37.487	0.000	0.000	0.000	0.000	0.000	0.000
29	B	460	PRO	0	-0.004	-0.009	38.791	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	461	GLU	-1	-0.802	-0.884	40.374	-0.050	-0.050	0.000	0.000	0.000	0.000
31	B	462	ALA	0	-0.026	0.003	42.619	0.002	0.002	0.000	0.000	0.000	0.000
32	B	463	PRO	0	0.005	-0.014	46.335	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	464	ARG	1	0.862	0.928	44.339	0.053	0.053	0.000	0.000	0.000	0.000
34	B	465	ASP	-1	-0.796	-0.877	48.794	-0.036	-0.036	0.000	0.000	0.000	0.000
35	B	466	GLY	0	-0.016	0.001	52.431	0.001	0.001	0.000	0.000	0.000	0.000
36	B	467	GLN	0	-0.080	-0.045	54.181	0.002	0.002	0.000	0.000	0.000	0.000
37	B	468	ALA	0	0.006	0.007	53.596	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	469	TYR	0	-0.033	-0.045	50.951	0.001	0.001	0.000	0.000	0.000	0.000
39	B	470	VAL	0	-0.011	-0.007	51.584	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	471	ARG	1	0.898	0.963	43.870	0.041	0.041	0.000	0.000	0.000	0.000
41	B	472	LYS	1	0.837	0.894	49.697	0.027	0.027	0.000	0.000	0.000	0.000
42	B	473	ASP	-1	-0.782	-0.878	50.037	-0.027	-0.027	0.000	0.000	0.000	0.000
43	B	474	GLY	0	0.001	0.011	46.009	0.000	0.000	0.000	0.000	0.000	0.000
44	B	475	GLU	-1	-0.979	-0.985	45.512	-0.035	-0.035	0.000	0.000	0.000	0.000
45	B	476	TRP	0	-0.049	-0.045	44.381	0.001	0.001	0.000	0.000	0.000	0.000
46	B	477	VAL	0	0.032	0.021	49.508	0.001	0.001	0.000	0.000	0.000	0.000
47	B	478	LEU	0	0.044	0.024	53.353	0.000	0.000	0.000	0.000	0.000	0.000
48	B	479	LEU	0	0.010	0.003	55.913	0.001	0.001	0.000	0.000	0.000	0.000
49	B	480	SER	0	0.040	0.006	57.402	0.001	0.001	0.000	0.000	0.000	0.000
50	B	481	THR	0	-0.016	-0.014	58.358	0.001	0.001	0.000	0.000	0.000	0.000
51	B	482	PHE	0	-0.020	-0.019	56.572	0.001	0.001	0.000	0.000	0.000	0.000
52	B	483	LEU	0	-0.074	-0.018	61.176	0.000	0.000	0.000	0.000	0.000	0.000
53	B	484	SER	0	0.008	0.005	64.009	0.001	0.001	0.000	0.000	0.000	0.000
54	B	485	PRO	0	-0.061	-0.025	65.424	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:432:VAL)