FMO DATABASE

FMODB ID: K9NJ3

Calculation Name: 2CWQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CWQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SMF5

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	126
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-911531.323968
FMO2-HF: Nuclear repulsion	864195.287198
FMO2-HF: Total energy	-47336.036769
FMO2-MP2: Total energy	-47473.34802

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:-9:SER)

Summations of interaction energy for fragment #1(A:-9: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.
-4.652	-0.969	3.612	-3.251	-4.045	-0.029

Interaction energy analysis for fragmet #1(A:-9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / 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

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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	-7	LEU	0	-0.037	-0.011	3.803	0.763	2.083	-0.012	-0.630	-0.678	0.003
4	A	-6	VAL	0	0.018	0.016	6.723	0.470	0.470	0.000	0.000	0.000	0.000
5	A	-5	PRO	0	0.034	0.011	6.034	0.370	0.370	0.000	0.000	0.000	0.000
6	A	-4	ARG	1	1.006	1.002	5.186	-2.402	-2.402	0.000	0.000	0.000	0.000
7	A	-3	GLY	0	0.021	-0.002	7.797	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	-2	SER	0	-0.008	-0.007	9.652	-0.117	-0.117	0.000	0.000	0.000	0.000
9	A	-1	HIS	0	0.037	0.021	12.102	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.063	-0.033	14.425	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	2	ASP	-1	-0.809	-0.898	15.053	0.436	0.436	0.000	0.000	0.000	0.000
12	A	3	ARG	1	0.908	0.941	17.392	-0.164	-0.164	0.000	0.000	0.000	0.000
13	A	4	THR	0	0.007	0.014	19.427	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	5	HIS	0	0.064	0.020	18.151	0.022	0.022	0.000	0.000	0.000	0.000
15	A	6	GLU	-1	-0.916	-0.964	16.940	0.198	0.198	0.000	0.000	0.000	0.000
16	A	7	ARG	1	0.899	0.959	10.172	-0.760	-0.760	0.000	0.000	0.000	0.000
17	A	8	VAL	0	-0.029	-0.009	12.267	0.070	0.070	0.000	0.000	0.000	0.000
18	A	9	LEU	0	0.003	-0.005	12.881	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	10	GLN	0	0.079	0.022	13.252	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	11	ALA	0	0.041	0.040	8.453	0.005	0.005	0.000	0.000	0.000	0.000
21	A	12	MET	0	-0.022	-0.003	9.609	-0.159	-0.159	0.000	0.000	0.000	0.000
22	A	13	ALA	0	-0.001	-0.004	11.712	-0.092	-0.092	0.000	0.000	0.000	0.000
23	A	14	GLU	-1	-0.962	-0.965	9.088	0.621	0.621	0.000	0.000	0.000	0.000
24	A	15	ASN	0	-0.065	-0.060	6.002	-0.275	-0.275	0.000	0.000	0.000	0.000
25	A	16	LEU	0	-0.061	-0.030	9.109	-0.189	-0.189	0.000	0.000	0.000	0.000
26	A	17	GLY	0	-0.008	0.001	12.381	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	18	GLU	-1	-0.909	-0.967	14.776	-0.072	-0.072	0.000	0.000	0.000	0.000
28	A	19	GLY	0	-0.085	-0.041	16.259	0.005	0.005	0.000	0.000	0.000	0.000
29	A	20	LEU	0	-0.014	-0.001	14.797	-0.038	-0.038	0.000	0.000	0.000	0.000
30	A	21	PRO	0	-0.013	-0.006	16.458	0.027	0.027	0.000	0.000	0.000	0.000
31	A	22	ARG	1	1.034	1.002	19.613	0.093	0.093	0.000	0.000	0.000	0.000
32	A	23	ALA	0	0.010	-0.008	21.994	0.016	0.016	0.000	0.000	0.000	0.000
33	A	24	ILE	0	0.025	0.027	16.406	0.009	0.009	0.000	0.000	0.000	0.000
34	A	25	PRO	0	0.039	0.008	19.619	0.021	0.021	0.000	0.000	0.000	0.000
35	A	26	LEU	0	0.014	0.011	21.504	0.011	0.011	0.000	0.000	0.000	0.000
36	A	27	LEU	0	-0.010	0.005	20.348	0.007	0.007	0.000	0.000	0.000	0.000
37	A	28	ALA	0	-0.015	-0.009	20.246	0.011	0.011	0.000	0.000	0.000	0.000
38	A	29	GLU	-1	-0.958	-0.972	22.059	0.011	0.011	0.000	0.000	0.000	0.000
39	A	30	LYS	1	0.925	0.948	25.685	0.024	0.024	0.000	0.000	0.000	0.000
40	A	31	ALA	0	-0.039	-0.010	25.201	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	32	PRO	0	0.071	0.037	22.117	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	33	GLY	0	0.024	0.010	21.012	0.006	0.006	0.000	0.000	0.000	0.000
43	A	34	LEU	0	0.016	0.007	21.187	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	35	LEU	0	-0.014	0.002	16.732	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	36	LEU	0	0.019	0.005	16.304	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	37	GLU	-1	-0.794	-0.873	16.520	-0.112	-0.112	0.000	0.000	0.000	0.000
47	A	38	HIS	0	-0.020	-0.005	14.775	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	39	GLY	0	0.018	0.006	13.135	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	40	ARG	1	0.841	0.896	12.432	0.064	0.064	0.000	0.000	0.000	0.000
50	A	41	SER	0	-0.057	-0.032	13.861	-0.078	-0.078	0.000	0.000	0.000	0.000
51	A	42	TRP	0	0.049	0.013	8.373	0.095	0.095	0.000	0.000	0.000	0.000
52	A	43	THR	0	-0.054	-0.043	8.490	-0.159	-0.159	0.000	0.000	0.000	0.000
53	A	44	TYR	0	-0.051	-0.012	10.510	-0.084	-0.084	0.000	0.000	0.000	0.000
54	A	45	ALA	0	0.003	0.000	12.858	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	46	MET	0	-0.090	-0.029	7.754	-0.109	-0.109	0.000	0.000	0.000	0.000
56	A	47	PRO	0	0.041	0.029	7.557	-0.324	-0.324	0.000	0.000	0.000	0.000
57	A	48	GLU	-1	-0.889	-0.965	2.217	-3.208	-1.769	3.143	-2.187	-2.396	-0.030
58	A	49	LYS	1	0.918	0.969	3.975	-1.213	-1.046	-0.001	-0.054	-0.113	0.000
59	A	50	GLY	0	0.014	0.003	6.630	0.223	0.223	0.000	0.000	0.000	0.000
60	A	51	ALA	0	0.012	0.008	8.731	0.109	0.109	0.000	0.000	0.000	0.000
61	A	52	LEU	0	-0.009	0.003	9.550	0.094	0.094	0.000	0.000	0.000	0.000
62	A	53	ASP	-1	-0.797	-0.880	6.583	-1.065	-1.065	0.000	0.000	0.000	0.000
63	A	54	GLU	-1	-0.798	-0.920	2.501	-5.623	-5.090	0.484	-0.309	-0.708	-0.002
64	A	55	LYS	1	0.963	1.012	5.563	0.732	0.732	0.000	0.000	0.000	0.000
65	A	56	THR	0	0.003	-0.024	8.490	0.128	0.128	0.000	0.000	0.000	0.000
66	A	57	ARG	1	0.828	0.899	5.231	2.948	2.948	0.000	0.000	0.000	0.000
67	A	58	THR	0	0.000	-0.014	7.822	0.133	0.133	0.000	0.000	0.000	0.000
68	A	59	LEU	0	-0.027	-0.020	10.437	0.163	0.163	0.000	0.000	0.000	0.000
69	A	60	ILE	0	0.017	0.025	13.167	0.101	0.101	0.000	0.000	0.000	0.000
70	A	61	LEU	0	-0.004	-0.009	11.116	0.088	0.088	0.000	0.000	0.000	0.000
71	A	62	LEU	0	-0.038	-0.017	14.477	0.078	0.078	0.000	0.000	0.000	0.000
72	A	63	GLY	0	0.022	0.002	16.231	0.064	0.064	0.000	0.000	0.000	0.000
73	A	64	ILE	0	0.010	0.004	17.479	0.045	0.045	0.000	0.000	0.000	0.000
74	A	65	ALA	0	-0.023	-0.001	18.387	0.040	0.040	0.000	0.000	0.000	0.000
75	A	66	LEU	0	-0.013	-0.022	20.083	0.038	0.038	0.000	0.000	0.000	0.000
76	A	67	ALA	0	-0.027	-0.006	22.407	0.026	0.026	0.000	0.000	0.000	0.000
77	A	68	THR	0	-0.076	-0.040	22.656	0.020	0.020	0.000	0.000	0.000	0.000
78	A	69	GLY	0	0.030	0.030	24.797	0.015	0.015	0.000	0.000	0.000	0.000
79	A	70	SER	0	0.010	0.002	21.252	0.019	0.019	0.000	0.000	0.000	0.000
80	A	71	GLU	-1	-0.876	-0.956	21.957	-0.172	-0.172	0.000	0.000	0.000	0.000
81	A	72	ALA	0	-0.024	-0.019	20.821	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	73	CYS	0	-0.009	-0.002	17.848	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	74	VAL	0	0.057	0.037	17.217	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	75	LYS	1	0.925	0.970	17.905	0.133	0.133	0.000	0.000	0.000	0.000
85	A	76	ALA	0	0.038	0.022	14.928	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	77	MET	0	-0.001	-0.008	12.089	-0.123	-0.123	0.000	0.000	0.000	0.000
87	A	78	ALA	0	0.012	0.017	13.296	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	79	HIS	0	-0.058	-0.040	14.222	0.024	0.024	0.000	0.000	0.000	0.000
89	A	80	ARG	1	0.914	0.979	4.299	3.334	3.490	-0.001	-0.065	-0.089	0.000
90	A	81	ALA	0	0.020	-0.003	9.723	-0.135	-0.135	0.000	0.000	0.000	0.000
91	A	82	LYS	1	0.936	0.969	11.244	0.225	0.225	0.000	0.000	0.000	0.000
92	A	83	ARG	1	0.890	0.952	9.378	0.234	0.234	0.000	0.000	0.000	0.000
93	A	84	LEU	0	-0.036	-0.004	4.626	-0.110	-0.042	-0.001	-0.006	-0.061	0.000
94	A	85	GLY	0	-0.002	0.015	8.248	0.071	0.071	0.000	0.000	0.000	0.000
95	A	86	LEU	0	-0.053	-0.024	8.803	0.047	0.047	0.000	0.000	0.000	0.000
96	A	87	SER	0	0.015	0.007	12.122	0.046	0.046	0.000	0.000	0.000	0.000
97	A	88	LYS	1	1.033	1.003	15.758	0.142	0.142	0.000	0.000	0.000	0.000
98	A	89	GLU	-1	-0.912	-0.964	18.826	-0.183	-0.183	0.000	0.000	0.000	0.000
99	A	90	ALA	0	0.003	0.017	15.314	0.000	0.000	0.000	0.000	0.000	0.000
100	A	91	LEU	0	0.000	0.001	14.096	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	92	LEU	0	0.012	-0.006	17.532	0.009	0.009	0.000	0.000	0.000	0.000
102	A	93	GLU	-1	-0.951	-0.972	19.826	-0.220	-0.220	0.000	0.000	0.000	0.000
103	A	94	THR	0	0.022	0.000	16.685	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	95	LEU	0	-0.012	0.001	19.361	0.010	0.010	0.000	0.000	0.000	0.000
105	A	96	LYS	1	0.914	0.948	22.028	0.198	0.198	0.000	0.000	0.000	0.000
106	A	97	ILE	0	0.022	0.018	20.198	0.016	0.016	0.000	0.000	0.000	0.000
107	A	98	ALA	0	0.014	0.012	21.649	0.009	0.009	0.000	0.000	0.000	0.000
108	A	99	ARG	1	0.950	0.974	23.503	0.161	0.161	0.000	0.000	0.000	0.000
109	A	100	GLN	0	-0.027	-0.016	26.610	0.013	0.013	0.000	0.000	0.000	0.000
110	A	101	ALA	0	-0.017	0.001	24.926	0.011	0.011	0.000	0.000	0.000	0.000
111	A	102	GLN	0	0.039	0.014	26.826	0.003	0.003	0.000	0.000	0.000	0.000
112	A	103	ALA	0	-0.008	0.000	29.115	0.011	0.011	0.000	0.000	0.000	0.000
113	A	104	ASN	0	0.005	-0.016	28.286	0.016	0.016	0.000	0.000	0.000	0.000
114	A	105	ALA	0	0.006	0.001	30.027	0.007	0.007	0.000	0.000	0.000	0.000
115	A	106	VAL	0	-0.003	0.009	31.940	0.007	0.007	0.000	0.000	0.000	0.000
116	A	107	LEU	0	0.003	-0.003	35.014	0.007	0.007	0.000	0.000	0.000	0.000
117	A	108	GLY	0	-0.029	-0.008	34.531	0.005	0.005	0.000	0.000	0.000	0.000
118	A	109	HIS	0	-0.036	-0.020	32.977	0.008	0.008	0.000	0.000	0.000	0.000
119	A	110	ALA	0	-0.003	-0.001	37.433	0.005	0.005	0.000	0.000	0.000	0.000
120	A	111	ALA	0	0.020	0.023	40.212	0.005	0.005	0.000	0.000	0.000	0.000
121	A	112	PRO	0	0.031	0.003	41.640	0.004	0.004	0.000	0.000	0.000	0.000
122	A	113	LEU	0	-0.017	0.011	43.805	0.003	0.003	0.000	0.000	0.000	0.000
123	A	114	LEU	0	-0.022	-0.041	41.700	0.003	0.003	0.000	0.000	0.000	0.000
124	A	115	GLU	-1	-0.938	-0.972	45.838	-0.064	-0.064	0.000	0.000	0.000	0.000
125	A	116	VAL	0	-0.080	-0.020	47.974	0.003	0.003	0.000	0.000	0.000	0.000
126	A	117	LEU	0	-0.081	-0.023	47.231	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-9:SER)