FMO DATABASE

FMODB ID: MMKGZ

Calculation Name: 2R2C-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R2C

Chain ID: A

ChEMBL ID:

UniProt ID: Q9S3Q1

Base Structure: X-ray

Registration Date: 2021-09-06

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	127
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1035925.271937
FMO2-HF: Nuclear repulsion	987719.265384
FMO2-HF: Total energy	-48206.006553
FMO2-MP2: Total energy	-48349.317499

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:35:ACE )

Summations of interaction energy for fragment #1(A:35:ACE )

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.
0.576	1.331	-0.004	-0.33	-0.421	0

Interaction energy analysis for fragmet #1(A:35:ACE )

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 : 0.003

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].
3	A	37	SER	0	0.021	0.024	3.884	0.850	1.605	-0.004	-0.330	-0.421
4	A	38	TYR	0	0.007	-0.004	6.629	-0.112	-0.112	0.000	0.000	0.000
5	A	39	LYS	1	0.975	0.995	10.384	0.292	0.292	0.000	0.000	0.000
6	A	40	THR	0	-0.026	-0.035	13.314	-0.008	-0.008	0.000	0.000	0.000
7	A	41	TRP	0	-0.033	-0.018	15.711	-0.003	-0.003	0.000	0.000	0.000
8	A	42	ASP	-1	-0.844	-0.886	18.141	-0.156	-0.156	0.000	0.000	0.000
9	A	43	VAL	0	-0.026	-0.021	21.055	-0.002	-0.002	0.000	0.000	0.000
10	A	44	PRO	0	-0.015	-0.009	24.855	0.005	0.005	0.000	0.000	0.000
11	A	45	ILE	0	0.009	0.000	26.680	0.004	0.004	0.000	0.000	0.000
12	A	46	NME	0	-0.003	0.012	28.917	-0.001	-0.001	0.000	0.000	0.000
13	A	52	ACE	0	-0.008	-0.015	40.073	0.001	0.001	0.000	0.000	0.000
14	A	53	ALA	0	0.044	0.018	38.067	-0.002	-0.002	0.000	0.000	0.000
15	A	54	LYS	1	0.952	0.979	39.403	0.040	0.040	0.000	0.000	0.000
16	A	55	ILE	0	-0.014	0.006	36.910	0.001	0.001	0.000	0.000	0.000
17	A	56	ASN	0	-0.021	-0.001	37.681	0.002	0.002	0.000	0.000	0.000
18	A	57	ILE	0	-0.016	-0.011	32.636	0.000	0.000	0.000	0.000	0.000
19	A	58	PHE	0	-0.021	-0.011	35.068	0.002	0.002	0.000	0.000	0.000
20	A	59	ALA	0	0.025	-0.011	31.361	-0.004	-0.004	0.000	0.000	0.000
21	A	60	VAL	0	-0.006	0.009	32.807	0.004	0.004	0.000	0.000	0.000
22	A	61	ALA	0	0.016	0.005	28.178	-0.004	-0.004	0.000	0.000	0.000
23	A	62	GLU	-1	-0.953	-0.975	30.204	-0.030	-0.030	0.000	0.000	0.000
24	A	63	TYR	0	0.012	-0.011	23.189	-0.009	-0.009	0.000	0.000	0.000
25	A	64	THR	0	-0.042	-0.039	29.237	0.003	0.003	0.000	0.000	0.000
26	A	65	ASP	-1	-0.924	-0.954	28.926	-0.037	-0.037	0.000	0.000	0.000
27	A	66	THR	0	-0.004	-0.007	24.401	-0.001	-0.001	0.000	0.000	0.000
28	A	67	GLN	0	-0.043	-0.022	20.428	0.011	0.011	0.000	0.000	0.000
29	A	68	LYS	1	0.920	0.975	24.312	0.064	0.064	0.000	0.000	0.000
30	A	69	ILE	0	0.025	0.027	24.677	0.006	0.006	0.000	0.000	0.000
31	A	70	LYS	1	0.939	0.974	28.063	0.036	0.036	0.000	0.000	0.000
32	A	71	VAL	0	-0.008	-0.019	27.800	0.002	0.002	0.000	0.000	0.000
33	A	72	THR	0	-0.024	0.003	31.240	0.000	0.000	0.000	0.000	0.000
34	A	73	VAL	0	0.029	0.007	31.383	0.000	0.000	0.000	0.000	0.000
35	A	74	LYS	1	0.883	0.949	34.628	0.036	0.036	0.000	0.000	0.000
36	A	75	GLY	0	0.046	0.022	37.335	0.000	0.000	0.000	0.000	0.000
37	A	76	LYS	1	0.916	0.950	38.620	0.030	0.030	0.000	0.000	0.000
38	A	77	ILE	0	0.005	-0.008	41.647	0.000	0.000	0.000	0.000	0.000
39	A	78	LEU	0	-0.092	-0.026	41.800	0.002	0.002	0.000	0.000	0.000
40	A	79	GLU	-1	-0.885	-0.980	44.851	-0.026	-0.026	0.000	0.000	0.000
41	A	80	GLY	0	-0.031	0.002	48.539	0.001	0.001	0.000	0.000	0.000
42	A	81	ASN	0	-0.017	0.005	44.159	0.001	0.001	0.000	0.000	0.000
43	A	82	THR	0	-0.048	-0.021	46.064	-0.001	-0.001	0.000	0.000	0.000
44	A	83	LEU	0	-0.020	-0.021	38.282	0.000	0.000	0.000	0.000	0.000
45	A	84	PRO	0	0.014	0.023	39.568	0.000	0.000	0.000	0.000	0.000
46	A	85	LYS	1	0.983	0.993	38.191	0.053	0.053	0.000	0.000	0.000
47	A	86	SER	0	0.027	0.001	35.690	-0.002	-0.002	0.000	0.000	0.000
48	A	87	MET	0	-0.042	0.014	31.705	0.004	0.004	0.000	0.000	0.000
49	A	88	VAL	0	0.008	0.004	31.600	0.001	0.001	0.000	0.000	0.000
50	A	89	GLN	0	-0.025	0.008	25.433	-0.006	-0.006	0.000	0.000	0.000
51	A	90	VAL	0	0.003	-0.010	26.153	0.005	0.005	0.000	0.000	0.000
52	A	91	TYR	0	-0.036	-0.026	21.264	-0.014	-0.014	0.000	0.000	0.000
53	A	92	LEU	0	-0.001	0.007	19.370	0.015	0.015	0.000	0.000	0.000
54	A	93	LEU	0	-0.029	-0.021	18.327	-0.029	-0.029	0.000	0.000	0.000
55	A	94	GLU	-1	-0.881	-0.959	14.205	-0.124	-0.124	0.000	0.000	0.000
56	A	95	ASP	-1	-0.911	-0.947	15.543	-0.041	-0.041	0.000	0.000	0.000
57	A	96	LYS	1	0.954	0.971	9.741	-0.080	-0.080	0.000	0.000	0.000
58	A	97	NME	0	-0.035	-0.009	10.897	0.008	0.008	0.000	0.000	0.000
59	A	113	ACE	0	0.017	-0.002	17.129	0.004	0.004	0.000	0.000	0.000
60	A	114	ASN	0	-0.008	-0.022	13.959	-0.011	-0.011	0.000	0.000	0.000
61	A	115	HIS	0	0.041	0.046	15.410	-0.011	-0.011	0.000	0.000	0.000
62	A	116	VAL	0	0.014	0.004	11.437	-0.027	-0.027	0.000	0.000	0.000
63	A	117	LEU	0	-0.030	-0.028	14.610	0.028	0.028	0.000	0.000	0.000
64	A	118	ARG	1	0.768	0.884	13.666	0.191	0.191	0.000	0.000	0.000
65	A	119	GLY	0	0.012	0.012	16.472	-0.013	-0.013	0.000	0.000	0.000
66	A	120	ALA	0	-0.025	-0.002	19.677	0.012	0.012	0.000	0.000	0.000
67	A	121	VAL	0	-0.026	-0.015	22.849	0.003	0.003	0.000	0.000	0.000
68	A	122	ASN	0	-0.025	-0.017	25.352	-0.003	-0.003	0.000	0.000	0.000
69	A	123	GLY	0	0.052	0.033	26.083	0.004	0.004	0.000	0.000	0.000
70	A	124	ILE	0	-0.009	-0.024	22.931	-0.004	-0.004	0.000	0.000	0.000
71	A	125	TRP	0	-0.014	0.002	25.587	0.008	0.008	0.000	0.000	0.000
72	A	126	GLY	0	0.057	0.056	27.781	0.007	0.007	0.000	0.000	0.000
73	A	127	GLU	-1	-0.854	-0.893	29.420	-0.071	-0.071	0.000	0.000	0.000
74	A	128	GLU	-1	-0.908	-0.967	33.176	-0.054	-0.054	0.000	0.000	0.000
75	A	129	PHE	0	-0.029	-0.009	35.864	0.002	0.002	0.000	0.000	0.000
76	A	130	VAL	0	-0.020	-0.007	37.301	0.003	0.003	0.000	0.000	0.000
77	A	131	ASN	0	0.064	0.023	40.679	0.000	0.000	0.000	0.000	0.000
78	A	132	LEU	0	-0.046	-0.030	41.940	0.001	0.001	0.000	0.000	0.000
79	A	133	LYS	1	0.951	1.004	38.422	0.055	0.055	0.000	0.000	0.000
80	A	134	ASP	-1	-0.859	-0.919	39.249	-0.038	-0.038	0.000	0.000	0.000
81	A	135	TYR	0	-0.052	-0.044	34.626	0.000	0.000	0.000	0.000	0.000
82	A	136	LEU	0	-0.011	-0.014	34.557	0.002	0.002	0.000	0.000	0.000
83	A	137	TYR	0	-0.068	-0.080	29.783	-0.003	-0.003	0.000	0.000	0.000
84	A	138	THR	0	-0.015	-0.010	29.936	0.004	0.004	0.000	0.000	0.000
85	A	139	TYR	0	0.022	0.006	21.012	-0.010	-0.010	0.000	0.000	0.000
86	A	140	ALA	0	-0.006	-0.008	24.074	0.009	0.009	0.000	0.000	0.000
87	A	141	VAL	0	-0.002	0.004	19.606	-0.016	-0.016	0.000	0.000	0.000
88	A	142	GLU	-1	-0.862	-0.941	17.578	-0.099	-0.099	0.000	0.000	0.000
89	A	143	PRO	0	-0.004	0.028	14.331	-0.026	-0.026	0.000	0.000	0.000
90	A	144	LEU	0	0.003	-0.008	8.978	-0.033	-0.033	0.000	0.000	0.000
91	A	145	SER	0	0.017	-0.012	10.553	0.039	0.039	0.000	0.000	0.000
92	A	146	GLY	0	-0.023	-0.004	9.645	-0.029	-0.029	0.000	0.000	0.000
93	A	147	MET	0	-0.057	-0.013	9.381	0.053	0.053	0.000	0.000	0.000
94	A	148	SER	0	-0.011	-0.007	11.997	-0.011	-0.011	0.000	0.000	0.000
95	A	149	PHE	0	0.024	0.008	15.365	-0.011	-0.011	0.000	0.000	0.000
96	A	150	VAL	0	0.014	0.012	16.827	0.015	0.015	0.000	0.000	0.000
97	A	151	ALA	0	0.047	0.024	19.310	-0.009	-0.009	0.000	0.000	0.000
98	A	152	GLU	-1	-0.911	-0.974	22.226	-0.006	-0.006	0.000	0.000	0.000
99	A	153	ASN	0	-0.012	0.004	16.505	0.005	0.005	0.000	0.000	0.000
100	A	154	TYR	0	-0.005	0.007	16.072	-0.027	-0.027	0.000	0.000	0.000
101	A	155	SER	0	-0.039	-0.004	20.555	0.011	0.011	0.000	0.000	0.000
102	A	156	ILE	0	0.004	-0.004	22.456	-0.014	-0.014	0.000	0.000	0.000
103	A	157	VAL	0	0.021	0.024	23.449	0.009	0.009	0.000	0.000	0.000
104	A	158	ALA	0	0.004	-0.001	25.923	-0.008	-0.008	0.000	0.000	0.000
105	A	159	PHE	0	0.007	0.000	25.064	0.005	0.005	0.000	0.000	0.000
106	A	160	VAL	0	0.008	0.008	30.131	-0.004	-0.004	0.000	0.000	0.000
107	A	161	TYR	0	-0.065	-0.050	29.004	0.001	0.001	0.000	0.000	0.000
108	A	162	ASP	-1	-0.759	-0.854	32.416	-0.057	-0.057	0.000	0.000	0.000
109	A	163	VAL	0	-0.052	-0.038	33.347	-0.004	-0.004	0.000	0.000	0.000
110	A	164	GLN	0	-0.061	-0.030	33.701	-0.005	-0.005	0.000	0.000	0.000
111	A	165	THR	0	0.005	-0.001	34.318	-0.003	-0.003	0.000	0.000	0.000
112	A	166	PHE	0	-0.036	-0.016	29.186	-0.003	-0.003	0.000	0.000	0.000
113	A	167	GLU	-1	-0.938	-0.954	30.294	-0.052	-0.052	0.000	0.000	0.000
114	A	168	VAL	0	-0.004	-0.012	27.948	-0.001	-0.001	0.000	0.000	0.000
115	A	169	TYR	0	-0.083	-0.080	31.391	0.006	0.006	0.000	0.000	0.000
116	A	170	ASP	-1	-0.811	-0.909	33.281	-0.039	-0.039	0.000	0.000	0.000
117	A	171	VAL	0	-0.023	-0.020	27.570	-0.007	-0.007	0.000	0.000	0.000
118	A	172	VAL	0	-0.013	0.014	30.026	0.006	0.006	0.000	0.000	0.000
119	A	173	HIS	0	-0.033	-0.033	22.775	-0.004	-0.004	0.000	0.000	0.000
120	A	174	VAL	0	-0.036	-0.012	27.412	0.007	0.007	0.000	0.000	0.000
121	A	175	LYS	1	0.988	0.971	26.296	0.010	0.010	0.000	0.000	0.000
122	A	176	ILE	0	0.014	0.022	23.598	-0.002	-0.002	0.000	0.000	0.000
123	A	177	ASN	0	-0.026	-0.010	27.354	0.005	0.005	0.000	0.000	0.000
124	A	178	PRO	0	0.045	0.013	29.904	-0.003	-0.003	0.000	0.000	0.000
125	A	179	GLN	0	0.019	0.016	30.861	-0.001	-0.001	0.000	0.000	0.000
126	A	180	SER	0	-0.011	-0.008	33.167	0.003	0.003	0.000	0.000	0.000
127	A	181	NME	0	-0.009	0.005	36.855	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ACE )