FMO DATABASE

FMODB ID: 85JKY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-203270.378723
FMO2-HF: Nuclear repulsion	182922.369455
FMO2-HF: Total energy	-20348.009268
FMO2-MP2: Total energy	-20408.708659

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.
-6.274	-1.048	0.782	-2.125	-3.881	0.003

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 : 0.075 / q_NPA : 0.024

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	-0.030	-0.019	2.886	-3.854	-0.915	0.052	-1.278	-1.713	0.004
4	B	435	GLU	-1	-0.828	-0.915	2.631	-2.740	-1.533	0.404	-0.468	-1.142	-0.001
5	B	436	VAL	0	-0.036	-0.020	2.800	-0.339	0.625	0.327	-0.375	-0.916	0.000
6	B	437	ASN	0	-0.007	-0.014	5.284	0.200	0.316	-0.001	-0.004	-0.110	0.000
7	B	438	THR	0	0.019	0.021	7.824	0.061	0.061	0.000	0.000	0.000	0.000
8	B	439	ALA	0	0.032	0.020	7.891	0.087	0.087	0.000	0.000	0.000	0.000
9	B	440	LYS	1	0.932	0.953	8.775	0.256	0.256	0.000	0.000	0.000	0.000
10	B	441	GLY	0	0.007	0.014	10.950	0.046	0.046	0.000	0.000	0.000	0.000
11	B	442	ASN	0	0.021	0.001	12.446	0.057	0.057	0.000	0.000	0.000	0.000
12	B	443	ILE	0	-0.017	0.008	11.421	0.009	0.009	0.000	0.000	0.000	0.000
13	B	444	SER	0	0.016	0.011	15.167	0.022	0.022	0.000	0.000	0.000	0.000
14	B	445	SER	0	0.035	0.020	17.319	0.008	0.008	0.000	0.000	0.000	0.000
15	B	446	LEU	0	0.032	0.037	16.477	0.008	0.008	0.000	0.000	0.000	0.000
16	B	447	GLN	0	-0.046	-0.047	17.978	0.014	0.014	0.000	0.000	0.000	0.000
17	B	448	GLY	0	-0.008	0.006	20.832	0.012	0.012	0.000	0.000	0.000	0.000
18	B	449	ASP	-1	-0.906	-0.961	22.671	-0.101	-0.101	0.000	0.000	0.000	0.000
19	B	450	VAL	0	-0.078	-0.055	22.582	0.004	0.004	0.000	0.000	0.000	0.000
20	B	451	GLN	0	-0.010	0.005	25.038	0.008	0.008	0.000	0.000	0.000	0.000
21	B	452	ALA	0	0.031	0.014	26.851	0.005	0.005	0.000	0.000	0.000	0.000
22	B	453	LEU	0	-0.042	-0.032	26.807	0.004	0.004	0.000	0.000	0.000	0.000
23	B	454	GLN	0	-0.060	-0.031	26.698	0.003	0.003	0.000	0.000	0.000	0.000
24	B	455	GLU	-1	-0.941	-0.959	30.777	-0.039	-0.039	0.000	0.000	0.000	0.000
25	B	456	ALA	0	-0.068	-0.018	32.955	0.004	0.004	0.000	0.000	0.000	0.000
26	B	457	GLY	0	0.000	0.010	34.725	0.003	0.003	0.000	0.000	0.000	0.000
27	B	458	TYR	0	-0.044	-0.021	32.383	0.003	0.003	0.000	0.000	0.000	0.000
28	B	459	ILE	0	-0.025	-0.019	37.711	0.001	0.001	0.000	0.000	0.000	0.000
29	B	460	PRO	0	-0.010	-0.009	38.494	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	461	GLU	-1	-0.834	-0.908	40.288	-0.047	-0.047	0.000	0.000	0.000	0.000
31	B	462	ALA	0	-0.024	0.012	42.669	0.001	0.001	0.000	0.000	0.000	0.000
32	B	463	PRO	0	0.016	-0.004	46.205	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	464	ARG	1	0.852	0.911	44.213	0.051	0.051	0.000	0.000	0.000	0.000
34	B	465	ASP	-1	-0.792	-0.881	49.011	-0.034	-0.034	0.000	0.000	0.000	0.000
35	B	466	GLY	0	-0.014	-0.001	52.647	0.001	0.001	0.000	0.000	0.000	0.000
36	B	467	GLN	0	-0.067	-0.029	54.149	0.003	0.003	0.000	0.000	0.000	0.000
37	B	468	ALA	0	-0.002	0.002	53.457	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	469	TYR	0	-0.036	-0.050	50.629	0.002	0.002	0.000	0.000	0.000	0.000
39	B	470	VAL	0	-0.008	-0.001	51.829	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	471	ARG	1	0.907	0.961	44.220	0.036	0.036	0.000	0.000	0.000	0.000
41	B	472	LYS	1	0.865	0.910	50.122	0.023	0.023	0.000	0.000	0.000	0.000
42	B	473	ASP	-1	-0.836	-0.902	49.893	-0.022	-0.022	0.000	0.000	0.000	0.000
43	B	474	GLY	0	0.004	0.007	45.869	0.000	0.000	0.000	0.000	0.000	0.000
44	B	475	GLU	-1	-0.952	-0.975	45.836	-0.030	-0.030	0.000	0.000	0.000	0.000
45	B	476	TRP	0	-0.049	-0.031	44.527	0.002	0.002	0.000	0.000	0.000	0.000
46	B	477	VAL	0	0.026	0.017	49.536	0.001	0.001	0.000	0.000	0.000	0.000
47	B	478	LEU	0	0.038	0.016	53.366	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	479	LEU	0	0.021	0.007	56.004	0.001	0.001	0.000	0.000	0.000	0.000
49	B	480	SER	0	0.028	-0.003	57.393	0.001	0.001	0.000	0.000	0.000	0.000
50	B	481	THR	0	0.019	0.014	58.467	0.001	0.001	0.000	0.000	0.000	0.000
51	B	482	PHE	0	-0.013	-0.017	56.716	0.001	0.001	0.000	0.000	0.000	0.000
52	B	483	LEU	0	-0.079	-0.019	61.181	0.000	0.000	0.000	0.000	0.000	0.000
53	B	484	SER	0	-0.007	0.006	64.113	0.000	0.000	0.000	0.000	0.000	0.000
54	B	485	PRO	0	-0.054	-0.024	65.267	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)