FMO DATABASE

FMODB ID: 9GLQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-235470.129444
FMO2-HF: Nuclear repulsion	214603.338758
FMO2-HF: Total energy	-20866.790685
FMO2-MP2: Total energy	-20927.167771

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.
-3.236	1.512	1.035	-2.18	-3.606	-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 : -0.002 / q_NPA : -0.009

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	-0.055	-0.034	3.542	-1.155	1.280	0.006	-1.237	-1.205	0.003
4	B	4	LEU	0	0.035	0.025	7.015	-0.100	-0.100	0.000	0.000	0.000	0.000
5	B	5	THR	0	-0.018	-0.017	10.555	0.171	0.171	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.864	0.925	13.941	0.026	0.026	0.000	0.000	0.000	0.000
7	B	7	ASN	0	0.015	0.005	17.372	-0.054	-0.054	0.000	0.000	0.000	0.000
8	B	8	GLN	0	-0.020	-0.011	20.190	0.050	0.050	0.000	0.000	0.000	0.000
9	B	80	GLY	0	0.018	0.000	19.459	-0.010	-0.010	0.000	0.000	0.000	0.000
10	B	81	ALA	0	0.032	0.009	16.924	0.031	0.031	0.000	0.000	0.000	0.000
11	B	82	THR	0	-0.054	-0.030	13.004	-0.042	-0.042	0.000	0.000	0.000	0.000
12	B	83	CYS	0	-0.003	-0.010	14.589	0.050	0.050	0.000	0.000	0.000	0.000
13	B	84	ASP	-1	-0.771	-0.896	10.658	-0.718	-0.718	0.000	0.000	0.000	0.000
14	B	85	ASP	-1	-0.922	-0.965	10.873	-0.273	-0.273	0.000	0.000	0.000	0.000
15	B	86	LYS	1	0.917	0.966	6.555	1.058	1.058	0.000	0.000	0.000	0.000
16	B	87	SER	0	0.031	0.005	7.231	0.309	0.309	0.000	0.000	0.000	0.000
17	B	88	ALA	0	0.035	0.029	8.165	0.318	0.318	0.000	0.000	0.000	0.000
18	B	89	GLN	0	-0.018	-0.017	9.182	0.238	0.238	0.000	0.000	0.000	0.000
19	B	90	ILE	0	-0.061	-0.039	4.187	0.044	0.175	-0.001	-0.014	-0.116	0.000
20	B	91	TYR	0	-0.010	0.010	8.554	0.230	0.230	0.000	0.000	0.000	0.000
21	B	92	ALA	0	-0.035	-0.010	11.410	-0.064	-0.064	0.000	0.000	0.000	0.000
22	B	93	ARG	1	0.853	0.936	8.138	-1.762	-1.762	0.000	0.000	0.000	0.000
23	B	94	PHE	0	0.010	0.014	10.792	-0.108	-0.108	0.000	0.000	0.000	0.000
24	B	95	ASP	-1	-0.783	-0.892	14.110	0.524	0.524	0.000	0.000	0.000	0.000
25	B	96	LYS	1	0.843	0.899	16.703	-0.226	-0.226	0.000	0.000	0.000	0.000
26	B	97	ASN	0	-0.025	-0.013	18.457	-0.029	-0.029	0.000	0.000	0.000	0.000
27	B	98	ASP	-1	-0.835	-0.897	13.661	0.972	0.972	0.000	0.000	0.000	0.000
28	B	99	TRP	0	-0.025	-0.016	15.260	0.017	0.017	0.000	0.000	0.000	0.000
29	B	100	ARG	1	0.851	0.937	12.580	-0.679	-0.679	0.000	0.000	0.000	0.000
30	B	101	ILE	0	0.031	0.018	7.271	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	102	GLN	0	-0.021	-0.024	8.796	0.525	0.525	0.000	0.000	0.000	0.000
32	B	103	PRO	0	-0.039	-0.034	4.693	-0.209	0.026	0.002	-0.046	-0.192	0.000
33	B	104	ALA	0	-0.020	0.009	5.683	-0.495	-0.459	-0.001	-0.004	-0.031	0.000
34	B	105	GLU	-1	-0.870	-0.929	7.442	0.219	0.219	0.000	0.000	0.000	0.000
35	B	106	PHE	0	-0.030	-0.031	3.120	-3.254	-1.343	1.029	-0.879	-2.062	-0.013
36	B	107	TYR	0	-0.040	-0.022	5.959	-0.085	-0.085	0.000	0.000	0.000	0.000
37	B	108	ARG	1	0.965	0.962	7.165	1.737	1.737	0.000	0.000	0.000	0.000
38	B	109	PHE	0	-0.070	-0.027	11.154	0.090	0.090	0.000	0.000	0.000	0.000
39	B	110	HIS	0	-0.014	-0.004	13.493	-0.148	-0.148	0.000	0.000	0.000	0.000
40	B	111	ASP	-1	-0.801	-0.854	17.687	-0.192	-0.192	0.000	0.000	0.000	0.000
41	B	112	ALA	0	0.026	-0.021	21.304	-0.024	-0.024	0.000	0.000	0.000	0.000
42	B	113	GLU	-1	-0.885	-0.903	22.792	-0.193	-0.193	0.000	0.000	0.000	0.000
43	B	114	VAL	0	-0.002	-0.001	21.408	-0.011	-0.011	0.000	0.000	0.000	0.000
44	B	115	ASN	0	-0.046	-0.019	17.927	-0.009	-0.009	0.000	0.000	0.000	0.000
45	B	116	THR	0	-0.061	-0.042	21.760	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	117	PHE	0	-0.034	-0.034	25.013	0.032	0.032	0.000	0.000	0.000	0.000
47	B	118	GLY	0	-0.019	0.008	26.175	-0.016	-0.016	0.000	0.000	0.000	0.000
48	B	119	TYR	0	-0.037	-0.009	25.831	-0.020	-0.020	0.000	0.000	0.000	0.000
49	B	120	PHE	0	-0.007	-0.014	21.486	0.011	0.011	0.000	0.000	0.000	0.000

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