FMO DATABASE

FMODB ID: Z62VN

Calculation Name: 5JAA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JAA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KMA5

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-625444.20377
FMO2-HF: Nuclear repulsion	585701.368585
FMO2-HF: Total energy	-39742.835184
FMO2-MP2: Total energy	-39860.84475

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
0.513	3.107	-0.028	-1.254	-1.312	-0.001

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.025

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

Sort

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	5	ASP	-1	-0.812	-0.907	3.805	2.647	5.241	-0.028	-1.254	-1.312	-0.001
4	A	6	LEU	0	0.031	0.023	6.654	-0.898	-0.898	0.000	0.000	0.000	0.000
5	A	7	PHE	0	0.024	0.010	10.025	-0.426	-0.426	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.025	0.016	9.286	-0.277	-0.277	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.806	-0.867	8.690	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.013	-0.013	11.822	-0.140	-0.140	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.020	-0.021	14.622	-0.093	-0.093	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.052	-0.038	13.857	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.048	0.025	15.681	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.012	-0.005	17.396	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.046	-0.014	18.577	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.877	-0.930	16.564	-0.380	-0.380	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.002	0.000	21.122	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.938	0.982	23.276	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.003	-0.004	22.758	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	20	HIS	0	-0.038	-0.015	24.625	0.006	0.006	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.051	-0.034	26.533	0.009	0.009	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.901	-0.949	29.067	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.001	0.009	30.011	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.783	0.878	28.707	0.060	0.060	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.008	0.010	21.649	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.005	0.003	25.176	0.024	0.024	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.048	0.025	20.210	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.875	0.937	20.575	0.350	0.350	0.000	0.000	0.000	0.000
27	A	29	THR	0	0.006	-0.009	22.745	0.021	0.021	0.000	0.000	0.000	0.000
28	A	30	HIS	0	0.000	0.004	21.382	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	31	HIS	0	0.026	0.018	26.771	0.024	0.024	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.009	-0.015	28.456	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.024	-0.008	31.508	0.004	0.004	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.919	-0.944	34.921	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.034	-0.021	36.375	0.000	0.000	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.012	0.012	39.851	0.005	0.005	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.892	-0.952	41.989	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.071	-0.025	42.730	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.012	-0.017	45.932	0.001	0.001	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.034	-0.024	49.496	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.017	-0.001	51.932	0.003	0.003	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.045	0.000	55.484	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.866	-0.935	58.031	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.735	-0.862	51.074	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.017	0.006	54.522	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.065	-0.033	56.069	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.024	-0.012	55.717	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.009	0.008	51.481	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.761	0.855	54.778	0.021	0.021	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.985	-0.999	57.480	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	51	GLN	0	0.055	0.035	51.599	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	PHE	0	-0.038	-0.020	50.738	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.061	-0.021	56.746	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	MET	0	0.014	0.028	55.971	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.018	0.001	60.862	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.893	0.901	61.590	0.015	0.015	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.019	-0.007	61.436	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.018	0.009	59.182	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	PHE	0	0.102	0.040	53.661	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.010	-0.002	56.672	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.927	0.965	57.655	0.008	0.008	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.022	0.017	53.515	0.002	0.002	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.027	-0.004	51.735	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	HIS	0	-0.045	-0.011	52.569	0.004	0.004	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.003	0.006	55.562	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.011	0.016	57.932	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	67	SER	0	0.084	0.008	61.232	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.882	0.934	63.340	0.003	0.003	0.000	0.000	0.000	0.000
67	A	69	THR	0	0.010	0.013	58.805	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.057	0.044	57.485	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.816	-0.892	60.157	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.053	-0.044	62.484	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	TRP	0	0.041	0.022	55.014	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.722	-0.820	59.555	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	75	GLN	0	-0.043	-0.026	61.029	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.039	0.032	60.780	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.725	0.850	61.862	0.007	0.007	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.030	-0.019	59.709	0.002	0.002	0.000	0.000	0.000	0.000
77	A	79	VAL	0	0.039	0.021	54.094	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.018	0.006	52.982	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	ASN	0	0.042	0.016	50.612	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.149	0.065	47.349	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	83	GLN	0	0.028	0.015	44.842	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.002	0.002	47.238	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	85	VAL	0	0.012	0.005	47.558	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.024	-0.022	42.890	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.000	-0.004	45.614	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.011	-0.004	47.413	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.884	0.932	45.466	0.029	0.029	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.036	-0.010	41.687	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.014	-0.007	45.109	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.050	-0.021	47.995	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.862	0.931	40.728	0.064	0.064	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.017	0.016	39.773	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.057	0.033	44.904	0.004	0.004	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.862	-0.944	43.288	-0.059	-0.059	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.008	-0.011	43.453	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.013	0.002	46.169	0.005	0.005	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.051	-0.033	48.190	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	HIS	0	0.043	0.012	43.152	0.004	0.004	0.000	0.000	0.000	0.000
99	A	101	ILE	0	-0.025	-0.016	47.399	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.055	-0.030	49.286	0.003	0.003	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.998	-0.987	49.661	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.093	-0.027	45.948	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)