FMO DATABASE

FMODB ID: M3RZZ

Calculation Name: 1AL0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AL0

Chain ID: B

ChEMBL ID:

UniProt ID: P03641

Base Structure: X-ray

Registration Date: 2023-03-13

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	49
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-235289.84618
FMO2-HF: Nuclear repulsion	214422.261034
FMO2-HF: Total energy	-20867.585146
FMO2-MP2: Total energy	-20927.790492

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:1:MET)

Summations of interaction energy for fragment #1(B: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.
-3.899	0.997	0.824	-1.887	-3.834	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / 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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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	3	GLN	0	-0.018	-0.018	3.611	-1.619	0.332	0.000	-0.777	-1.174	0.005
4	B	4	LEU	0	-0.007	0.013	6.737	-0.107	-0.107	0.000	0.000	0.000	0.000
5	B	5	THR	0	-0.032	-0.033	10.395	0.234	0.234	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.913	0.954	13.754	-0.001	-0.001	0.000	0.000	0.000	0.000
7	B	7	ASN	0	0.021	0.031	17.380	-0.032	-0.032	0.000	0.000	0.000	0.000
8	B	8	GLN	0	-0.046	-0.022	20.014	0.051	0.051	0.000	0.000	0.000	0.000
9	B	80	GLY	0	0.003	-0.007	20.188	-0.007	-0.007	0.000	0.000	0.000	0.000
10	B	81	ALA	0	0.025	0.005	16.397	0.022	0.022	0.000	0.000	0.000	0.000
11	B	82	THR	0	-0.018	-0.005	12.976	-0.044	-0.044	0.000	0.000	0.000	0.000
12	B	83	CYS	0	-0.031	-0.029	14.629	0.043	0.043	0.000	0.000	0.000	0.000
13	B	84	ASP	-1	-0.777	-0.884	11.187	-0.556	-0.556	0.000	0.000	0.000	0.000
14	B	85	ASP	-1	-0.888	-0.957	10.382	-0.250	-0.250	0.000	0.000	0.000	0.000
15	B	86	LYS	1	0.928	0.966	6.576	0.995	0.995	0.000	0.000	0.000	0.000
16	B	87	SER	0	0.020	0.004	7.633	0.233	0.233	0.000	0.000	0.000	0.000
17	B	88	ALA	0	0.037	0.033	8.560	0.295	0.295	0.000	0.000	0.000	0.000
18	B	89	GLN	0	-0.031	-0.028	9.577	0.192	0.192	0.000	0.000	0.000	0.000
19	B	90	ILE	0	-0.054	-0.039	4.724	0.083	0.181	-0.001	-0.006	-0.091	0.000
20	B	91	TYR	0	0.024	-0.016	8.805	0.213	0.213	0.000	0.000	0.000	0.000
21	B	92	ALA	0	-0.074	-0.015	11.169	-0.053	-0.053	0.000	0.000	0.000	0.000
22	B	93	ARG	1	0.814	0.926	8.977	-1.460	-1.460	0.000	0.000	0.000	0.000
23	B	94	PHE	0	0.059	0.015	11.381	0.078	0.078	0.000	0.000	0.000	0.000
24	B	95	ASP	-1	-0.805	-0.894	13.907	0.386	0.386	0.000	0.000	0.000	0.000
25	B	96	LYS	1	0.915	0.957	16.416	-0.212	-0.212	0.000	0.000	0.000	0.000
26	B	97	ASN	0	-0.073	-0.039	18.661	-0.063	-0.063	0.000	0.000	0.000	0.000
27	B	98	ASP	-1	-0.856	-0.914	13.723	0.803	0.803	0.000	0.000	0.000	0.000
28	B	99	TRP	0	-0.022	-0.010	15.299	0.012	0.012	0.000	0.000	0.000	0.000
29	B	100	ARG	1	0.855	0.932	12.423	-0.549	-0.549	0.000	0.000	0.000	0.000
30	B	101	ILE	0	0.029	0.020	6.945	0.004	0.004	0.000	0.000	0.000	0.000
31	B	102	GLN	0	-0.031	-0.031	8.538	0.470	0.470	0.000	0.000	0.000	0.000
32	B	103	PRO	0	-0.053	-0.032	4.589	-0.171	0.094	0.004	-0.053	-0.217	0.000
33	B	104	ALA	0	0.000	0.007	5.446	-0.277	-0.190	-0.001	-0.007	-0.078	0.000
34	B	105	GLU	-1	-0.853	-0.924	6.918	0.107	0.107	0.000	0.000	0.000	0.000
35	B	106	PHE	0	-0.049	-0.030	3.125	-3.831	-1.362	0.823	-1.044	-2.249	-0.015
36	B	107	TYR	0	-0.012	-0.013	5.365	-0.106	-0.080	-0.001	0.000	-0.025	0.000
37	B	108	ARG	1	0.901	0.925	6.965	1.606	1.606	0.000	0.000	0.000	0.000
38	B	109	PHE	0	-0.052	0.000	10.449	0.121	0.121	0.000	0.000	0.000	0.000
39	B	110	HIS	0	-0.016	-0.004	13.524	-0.146	-0.146	0.000	0.000	0.000	0.000
40	B	111	ASP	-1	-0.787	-0.889	17.354	-0.168	-0.168	0.000	0.000	0.000	0.000
41	B	112	ALA	0	0.014	0.014	21.070	-0.023	-0.023	0.000	0.000	0.000	0.000
42	B	113	GLU	-1	-0.869	-0.907	23.583	-0.169	-0.169	0.000	0.000	0.000	0.000
43	B	114	VAL	0	-0.010	-0.003	20.909	-0.010	-0.010	0.000	0.000	0.000	0.000
44	B	115	ASN	0	-0.041	-0.030	17.460	0.000	0.000	0.000	0.000	0.000	0.000
45	B	116	THR	0	-0.040	-0.021	21.293	-0.012	-0.012	0.000	0.000	0.000	0.000
46	B	117	PHE	0	-0.044	-0.025	24.698	0.027	0.027	0.000	0.000	0.000	0.000
47	B	118	GLY	0	-0.006	0.005	25.861	-0.010	-0.010	0.000	0.000	0.000	0.000
48	B	119	TYR	0	-0.062	-0.022	26.005	-0.011	-0.011	0.000	0.000	0.000	0.000
49	B	120	PHE	0	-0.018	-0.039	21.214	0.013	0.013	0.000	0.000	0.000	0.000

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