FMO DATABASE

FMODB ID: NN61Q

Calculation Name: 4ABM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ABM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H444

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	79
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-479965.800416
FMO2-HF: Nuclear repulsion	447736.496653
FMO2-HF: Total energy	-32229.303762
FMO2-MP2: Total energy	-32323.90068

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:19:GLY)

Summations of interaction energy for fragment #1(A:19:GLY)

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.
-9.466	-7.285	9.203	-5.554	-5.828	-0.045

Interaction energy analysis for fragmet #1(A:19:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / 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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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	21	MET	0	0.023	0.018	3.560	-0.311	1.534	0.003	-0.999	-0.849	0.005
4	A	22	GLU	-1	-0.825	-0.912	2.003	-14.516	-15.044	9.184	-4.343	-4.312	-0.050
5	A	23	GLN	0	0.011	-0.006	3.118	2.837	3.569	0.017	-0.205	-0.543	0.000
6	A	24	GLU	-1	-0.948	-0.961	5.196	-0.415	-0.283	-0.001	-0.007	-0.124	0.000
7	A	25	ALA	0	-0.007	-0.013	7.609	0.709	0.709	0.000	0.000	0.000	0.000
8	A	26	ILE	0	-0.008	0.002	5.170	0.582	0.582	0.000	0.000	0.000	0.000
9	A	27	GLN	0	0.005	-0.004	9.008	0.356	0.356	0.000	0.000	0.000	0.000
10	A	28	ARG	1	0.801	0.889	11.235	1.312	1.312	0.000	0.000	0.000	0.000
11	A	29	LEU	0	-0.021	0.005	10.855	0.202	0.202	0.000	0.000	0.000	0.000
12	A	30	ARG	1	0.942	0.972	9.372	1.187	1.187	0.000	0.000	0.000	0.000
13	A	31	ASP	-1	-0.785	-0.868	14.961	-0.657	-0.657	0.000	0.000	0.000	0.000
14	A	32	THR	0	-0.081	-0.046	16.884	0.103	0.103	0.000	0.000	0.000	0.000
15	A	33	GLU	-1	-0.763	-0.880	15.182	-0.519	-0.519	0.000	0.000	0.000	0.000
16	A	34	GLU	-1	-0.835	-0.869	19.252	-0.303	-0.303	0.000	0.000	0.000	0.000
17	A	35	MET	0	-0.063	-0.026	21.222	0.069	0.069	0.000	0.000	0.000	0.000
18	A	36	LEU	0	-0.018	-0.029	20.931	0.045	0.045	0.000	0.000	0.000	0.000
19	A	37	SER	0	0.031	0.002	22.571	0.037	0.037	0.000	0.000	0.000	0.000
20	A	38	LYS	1	0.910	0.950	24.492	0.307	0.307	0.000	0.000	0.000	0.000
21	A	39	LYS	1	0.838	0.913	27.142	0.276	0.276	0.000	0.000	0.000	0.000
22	A	40	GLN	0	0.007	-0.003	26.542	0.013	0.013	0.000	0.000	0.000	0.000
23	A	41	GLU	-1	-0.855	-0.914	27.620	-0.184	-0.184	0.000	0.000	0.000	0.000
24	A	42	PHE	0	-0.078	-0.045	31.245	0.018	0.018	0.000	0.000	0.000	0.000
25	A	43	LEU	0	-0.056	-0.044	31.354	0.016	0.016	0.000	0.000	0.000	0.000
26	A	44	GLU	-1	-0.855	-0.925	31.716	-0.134	-0.134	0.000	0.000	0.000	0.000
27	A	45	LYS	1	0.894	0.943	35.004	0.115	0.115	0.000	0.000	0.000	0.000
28	A	46	LYS	1	0.849	0.926	37.180	0.122	0.122	0.000	0.000	0.000	0.000
29	A	47	ILE	0	0.014	-0.004	36.103	0.010	0.010	0.000	0.000	0.000	0.000
30	A	48	GLU	-1	-0.820	-0.885	38.270	-0.092	-0.092	0.000	0.000	0.000	0.000
31	A	49	GLN	0	-0.018	-0.013	41.084	0.006	0.006	0.000	0.000	0.000	0.000
32	A	50	GLU	-1	-0.791	-0.867	42.766	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	51	LEU	0	0.007	0.008	41.960	0.006	0.006	0.000	0.000	0.000	0.000
34	A	52	THR	0	-0.037	-0.018	44.838	0.006	0.006	0.000	0.000	0.000	0.000
35	A	53	ALA	0	-0.057	-0.042	47.204	0.004	0.004	0.000	0.000	0.000	0.000
36	A	54	ALA	0	0.003	-0.007	48.419	0.003	0.003	0.000	0.000	0.000	0.000
37	A	55	LYS	1	0.954	0.977	47.971	0.064	0.064	0.000	0.000	0.000	0.000
38	A	56	LYS	1	0.949	0.995	50.146	0.071	0.071	0.000	0.000	0.000	0.000
39	A	57	HIS	0	-0.051	-0.013	53.103	0.002	0.002	0.000	0.000	0.000	0.000
40	A	58	GLY	0	0.066	0.036	54.208	0.002	0.002	0.000	0.000	0.000	0.000
41	A	59	THR	0	-0.022	-0.025	55.815	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	60	LYS	1	0.926	0.989	56.426	0.057	0.057	0.000	0.000	0.000	0.000
43	A	61	ASN	0	0.047	0.007	57.273	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	62	LYS	1	1.055	1.028	55.245	0.052	0.052	0.000	0.000	0.000	0.000
45	A	63	ARG	1	0.984	1.003	54.183	0.061	0.061	0.000	0.000	0.000	0.000
46	A	64	ALA	0	0.063	0.016	53.270	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	65	ALA	0	-0.006	0.002	51.610	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	66	LEU	0	0.000	-0.008	50.658	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	67	GLN	0	-0.040	-0.030	49.405	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	68	ALA	0	0.057	0.033	47.285	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	69	LEU	0	-0.014	0.001	45.852	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	70	LYS	1	0.941	0.962	45.040	0.083	0.083	0.000	0.000	0.000	0.000
53	A	71	ARG	1	0.775	0.859	42.969	0.085	0.085	0.000	0.000	0.000	0.000
54	A	72	LYS	1	0.841	0.904	41.285	0.082	0.082	0.000	0.000	0.000	0.000
55	A	73	LYS	1	0.975	0.986	40.291	0.076	0.076	0.000	0.000	0.000	0.000
56	A	74	ARG	1	0.914	0.980	38.050	0.132	0.132	0.000	0.000	0.000	0.000
57	A	75	TYR	0	0.002	-0.010	36.681	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	76	GLU	-1	-0.727	-0.854	35.372	-0.102	-0.102	0.000	0.000	0.000	0.000
59	A	77	LYS	1	0.943	0.980	34.965	0.127	0.127	0.000	0.000	0.000	0.000
60	A	78	GLN	0	-0.023	-0.023	32.802	0.000	0.000	0.000	0.000	0.000	0.000
61	A	79	LEU	0	0.045	0.022	30.361	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	80	ALA	0	0.046	0.033	30.165	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	81	GLN	0	-0.062	-0.035	29.097	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	82	ILE	0	-0.023	-0.007	26.143	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	83	ASP	-1	-0.784	-0.884	25.273	-0.200	-0.200	0.000	0.000	0.000	0.000
66	A	84	GLY	0	-0.018	0.000	24.995	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	85	THR	0	-0.071	-0.046	21.682	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	86	LEU	0	0.027	0.014	20.335	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	87	SER	0	0.039	0.033	19.937	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	88	THR	0	-0.074	-0.038	18.700	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	89	ILE	0	-0.076	-0.044	15.974	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	90	GLU	-1	-0.850	-0.926	15.163	-0.367	-0.367	0.000	0.000	0.000	0.000
73	A	91	PHE	0	-0.016	-0.019	14.804	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	92	GLN	0	-0.061	-0.030	11.649	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	93	ARG	1	0.755	0.851	10.516	0.437	0.437	0.000	0.000	0.000	0.000
76	A	94	GLU	-1	-0.828	-0.915	9.848	-0.430	-0.430	0.000	0.000	0.000	0.000
77	A	95	ALA	0	-0.097	-0.046	10.660	0.114	0.114	0.000	0.000	0.000	0.000
78	A	96	LEU	0	-0.050	-0.013	6.469	0.027	0.027	0.000	0.000	0.000	0.000
79	A	97	GLU	-1	-0.931	-0.969	5.529	-0.674	-0.674	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:GLY)