FMO DATABASE

FMODB ID: J36R9

Calculation Name: 6PAX-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6PAX

Chain ID: A

ChEMBL ID:

UniProt ID: P26367

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	133
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-916404.147749
FMO2-HF: Nuclear repulsion	865495.96159
FMO2-HF: Total energy	-50908.186159
FMO2-MP2: Total energy	-51056.695698

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:1:SER )

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

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.
-2.482	1.793	2.549	-2.98	-3.844	0.005

Interaction energy analysis for fragmet #1(A:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.001

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	3	SER	0	-0.003	-0.008	3.854	-1.749	1.123	-0.010	-1.642	-1.220	0.004
4	A	4	GLY	0	0.024	0.028	6.325	-0.135	-0.135	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.046	0.039	8.910	0.055	0.055	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.032	-0.003	12.329	0.022	0.022	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.022	-0.014	13.980	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.046	-0.015	16.875	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.007	0.003	16.773	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.022	0.020	14.611	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.006	-0.003	10.110	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.090	-0.051	8.051	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.037	0.011	2.439	-1.077	-0.752	2.463	-1.073	-1.715	0.001
14	A	14	ASN	0	0.006	-0.009	4.735	-0.216	-0.113	0.000	-0.013	-0.091	0.000
15	A	15	GLY	0	0.084	0.053	4.257	-0.192	0.090	0.000	-0.032	-0.250	0.000
16	A	16	ARG	1	0.874	0.939	2.685	0.551	1.244	0.096	-0.220	-0.568	0.000
17	A	17	PRO	0	-0.055	-0.027	6.065	0.247	0.247	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.052	0.023	8.090	-0.094	-0.094	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.077	0.026	9.433	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.769	-0.889	11.224	-0.141	-0.141	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.034	0.027	14.381	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.018	0.007	14.182	0.009	0.009	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.821	0.897	12.517	0.225	0.225	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.057	0.023	16.943	0.018	0.018	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.981	1.010	19.095	0.120	0.120	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.042	-0.020	17.237	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.003	0.010	21.068	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.889	-0.959	23.219	-0.080	-0.080	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.046	-0.032	22.857	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.001	0.000	25.357	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.011	0.004	27.188	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.085	-0.039	29.039	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.037	0.022	30.649	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.060	-0.013	27.425	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.942	0.943	28.551	0.061	0.061	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.042	0.004	24.664	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	CYS	0	0.025	0.011	24.077	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.799	-0.895	24.918	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.005	0.002	21.334	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.093	-0.056	20.017	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.951	0.972	20.453	0.076	0.076	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.033	-0.019	22.120	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.024	-0.015	18.353	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.022	0.035	17.185	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.014	0.013	14.987	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.034	0.025	15.365	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.127	0.031	17.303	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.029	0.026	19.137	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.048	-0.014	14.951	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.002	0.002	17.008	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.017	0.012	19.728	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.975	0.992	14.524	0.134	0.134	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.073	-0.042	14.950	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.049	0.027	19.238	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.036	0.030	22.774	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.905	0.940	16.359	0.068	0.068	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.013	0.030	22.191	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.046	0.009	23.493	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.033	0.008	25.629	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.077	-0.070	23.335	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.059	0.043	25.636	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.034	-0.010	20.297	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.080	0.033	17.636	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.861	0.928	12.920	0.095	0.095	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.083	-0.034	11.689	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.982	0.972	14.380	0.032	0.032	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.023	0.007	13.405	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.007	-0.005	8.895	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.012	0.002	12.048	0.043	0.043	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.045	0.034	12.866	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.021	-0.016	15.409	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	LYS	1	1.003	0.998	18.718	-0.116	-0.116	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.019	-0.020	22.304	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.946	0.980	20.882	-0.215	-0.215	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.065	0.034	26.799	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.009	0.004	28.072	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.004	-0.002	29.158	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.067	0.013	29.823	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.883	-0.930	32.408	0.054	0.054	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.030	0.021	33.270	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.034	-0.026	30.817	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.010	0.005	34.172	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.924	0.952	37.288	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.022	-0.003	34.220	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.004	-0.008	37.211	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.033	0.029	38.887	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.059	-0.055	41.085	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.907	0.953	39.445	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.052	-0.030	42.335	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.891	-0.936	44.103	0.039	0.039	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.024	-0.003	45.886	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.008	0.004	44.140	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.019	-0.026	43.952	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.037	0.015	42.256	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.004	0.004	41.928	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.019	-0.027	36.939	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.003	-0.014	38.994	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.770	-0.874	40.526	0.050	0.050	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.017	-0.011	38.305	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.850	0.906	34.773	-0.087	-0.087	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.833	-0.931	39.434	0.061	0.061	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.829	0.907	42.863	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.011	-0.015	37.295	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.040	-0.014	39.554	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.061	-0.017	41.777	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.815	-0.891	43.825	0.045	0.045	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.021	0.001	42.681	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.043	-0.007	37.771	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.053	-0.037	35.640	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.078	0.042	36.757	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.022	-0.037	36.773	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.918	-0.947	33.777	0.089	0.089	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.042	-0.013	32.128	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.014	0.031	32.986	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.001	-0.007	31.462	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.047	0.034	29.687	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.137	0.045	32.397	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.013	0.005	28.836	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.044	-0.037	28.491	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.069	0.056	29.947	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.047	0.006	33.124	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.881	0.950	25.378	-0.148	-0.148	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.014	-0.002	30.004	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.034	0.014	31.203	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.929	0.961	27.906	-0.113	-0.113	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.045	-0.034	26.573	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.035	0.017	29.926	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.051	-0.020	33.137	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.013	-0.005	29.880	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.902	-0.948	29.944	0.065	0.065	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.913	0.953	31.720	-0.049	-0.049	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.136	-0.063	33.386	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	GLN	-1	-0.934	-0.948	28.094	0.035	0.035	0.000	0.000	0.000	0.000

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