FMO DATABASE

FMODB ID: GNMQ1

Calculation Name: 1CQN-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CQN

Chain ID: B

ChEMBL ID:

UniProt ID: P23370

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	OptAll
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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-788982.722794
FMO2-HF: Nuclear repulsion	748453.154353
FMO2-HF: Total energy	-40529.568442
FMO2-MP2: Total energy	-40648.565839

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-8.546	-7.593	17.14	-3.595	-14.498	-0.036

Interaction energy analysis for fragmet #1(B:1:MET)

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 : -0.019

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	B	3	ARG	1	0.830	0.879	3.887	2.892	4.732	-0.021	-0.897	-0.922	0.001
4	B	4	TYR	0	-0.034	-0.025	5.126	0.296	0.296	0.000	0.000	0.000	0.000
5	B	5	GLU	-1	-0.768	-0.856	9.462	-0.413	-0.413	0.000	0.000	0.000	0.000
6	B	6	VAL	0	0.008	-0.001	10.668	0.116	0.116	0.000	0.000	0.000	0.000
7	B	7	ASN	0	-0.027	-0.009	13.441	-0.104	-0.104	0.000	0.000	0.000	0.000
8	B	8	ILE	0	-0.001	-0.010	15.298	0.062	0.062	0.000	0.000	0.000	0.000
9	B	9	VAL	0	-0.067	-0.023	19.200	-0.039	-0.039	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.059	0.022	21.502	0.020	0.020	0.000	0.000	0.000	0.000
11	B	11	ASN	0	0.013	-0.012	24.700	-0.016	-0.016	0.000	0.000	0.000	0.000
12	B	12	PRO	0	-0.044	-0.017	28.319	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	13	ASN	0	-0.091	-0.044	30.314	-0.015	-0.015	0.000	0.000	0.000	0.000
14	B	14	LEU	0	-0.030	0.001	26.863	0.003	0.003	0.000	0.000	0.000	0.000
15	B	15	ASP	-1	-0.776	-0.878	30.812	0.038	0.038	0.000	0.000	0.000	0.000
16	B	16	GLN	0	0.049	-0.013	28.915	0.007	0.007	0.000	0.000	0.000	0.000
17	B	17	SER	0	-0.012	0.009	27.586	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	18	GLN	0	-0.003	-0.018	27.000	0.014	0.014	0.000	0.000	0.000	0.000
19	B	19	LEU	0	-0.015	-0.004	25.138	0.009	0.009	0.000	0.000	0.000	0.000
20	B	20	ALA	0	-0.041	-0.025	23.337	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	21	LEU	0	0.038	0.026	22.124	0.002	0.002	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.743	-0.847	21.609	0.169	0.169	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.886	0.954	18.810	0.018	0.018	0.000	0.000	0.000	0.000
24	B	24	GLU	-1	-0.800	-0.869	17.407	0.060	0.060	0.000	0.000	0.000	0.000
25	B	25	ILE	0	-0.039	-0.025	17.187	0.020	0.020	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.023	-0.018	14.465	0.048	0.048	0.000	0.000	0.000	0.000
27	B	27	GLN	0	-0.030	-0.024	11.820	0.034	0.034	0.000	0.000	0.000	0.000
28	B	28	ARG	1	0.887	0.925	12.133	-0.106	-0.106	0.000	0.000	0.000	0.000
29	B	29	ALA	0	0.021	0.019	12.700	0.059	0.059	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.025	-0.030	9.085	0.162	0.162	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.889	-0.938	7.936	0.157	0.157	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.055	-0.019	8.541	0.146	0.146	0.000	0.000	0.000	0.000
33	B	33	TYR	0	-0.098	-0.085	8.515	0.220	0.220	0.000	0.000	0.000	0.000
34	B	34	GLY	0	-0.027	-0.005	5.057	0.822	0.822	0.000	0.000	0.000	0.000
35	B	35	ALA	0	-0.038	-0.021	3.110	-2.301	-1.203	0.074	-0.526	-0.646	-0.005
36	B	36	ARG	1	0.933	0.964	2.486	0.372	1.138	0.648	-0.285	-1.129	0.000
37	B	37	VAL	0	0.009	-0.005	4.828	-0.108	-0.074	-0.001	-0.002	-0.031	0.000
38	B	38	GLU	-1	-0.805	-0.852	7.060	-1.786	-1.786	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.878	0.947	9.429	0.381	0.381	0.000	0.000	0.000	0.000
40	B	40	VAL	0	0.035	0.031	12.691	0.038	0.038	0.000	0.000	0.000	0.000
41	B	41	ALA	0	-0.025	-0.019	15.253	-0.026	-0.026	0.000	0.000	0.000	0.000
42	B	42	ILE	0	0.000	0.006	18.706	0.033	0.033	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.007	-0.019	20.066	-0.010	-0.010	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.019	0.026	23.530	0.001	0.001	0.000	0.000	0.000	0.000
45	B	45	LEU	0	0.000	0.002	26.600	0.012	0.012	0.000	0.000	0.000	0.000
46	B	46	ARG	1	0.927	0.972	23.510	-0.021	-0.021	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.908	0.949	29.485	-0.050	-0.050	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.022	0.006	27.347	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	49	ALA	0	0.010	0.003	29.200	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	50	TYR	0	0.011	0.005	26.154	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	51	PRO	0	0.002	-0.001	31.000	0.003	0.003	0.000	0.000	0.000	0.000
52	B	52	ILE	0	-0.015	-0.009	26.838	0.010	0.010	0.000	0.000	0.000	0.000
53	B	53	ALA	0	0.024	0.007	30.999	-0.008	-0.008	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.930	0.963	32.723	-0.115	-0.115	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.685	-0.821	33.084	0.070	0.070	0.000	0.000	0.000	0.000
56	B	56	PRO	0	-0.007	-0.013	32.865	0.008	0.008	0.000	0.000	0.000	0.000
57	B	57	GLN	0	-0.005	-0.009	31.382	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	58	GLY	0	0.064	0.013	27.545	0.013	0.013	0.000	0.000	0.000	0.000
59	B	59	TYR	0	0.008	0.007	23.955	-0.018	-0.018	0.000	0.000	0.000	0.000
60	B	60	PHE	0	-0.016	-0.018	22.242	0.019	0.019	0.000	0.000	0.000	0.000
61	B	61	LEU	0	-0.010	-0.003	18.584	-0.024	-0.024	0.000	0.000	0.000	0.000
62	B	62	TRP	0	-0.043	-0.031	14.359	0.028	0.028	0.000	0.000	0.000	0.000
63	B	63	TYR	0	0.045	0.011	11.752	-0.024	-0.024	0.000	0.000	0.000	0.000
64	B	64	GLN	0	-0.011	0.004	9.501	0.245	0.245	0.000	0.000	0.000	0.000
65	B	65	VAL	0	0.004	-0.010	6.564	-0.042	-0.042	0.000	0.000	0.000	0.000
66	B	66	GLU	-1	-0.815	-0.900	2.166	-5.984	-5.907	3.393	-0.823	-2.647	-0.005
67	B	67	MET	0	-0.012	-0.001	2.565	-2.527	-3.377	5.642	-1.266	-3.525	-0.012
68	B	68	PRO	0	0.067	0.023	2.501	0.708	-1.306	7.378	-0.026	-5.339	-0.016
69	B	69	GLU	-1	-0.815	-0.898	3.287	-0.788	-0.786	0.027	0.230	-0.259	0.001
70	B	70	ASP	-1	-0.918	-0.952	5.672	2.805	2.805	0.000	0.000	0.000	0.000
71	B	71	ARG	1	0.855	0.941	7.306	-2.352	-2.352	0.000	0.000	0.000	0.000
72	B	72	VAL	0	0.017	0.009	7.021	-0.460	-0.460	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.009	0.000	9.565	-0.465	-0.465	0.000	0.000	0.000	0.000
74	B	74	ASP	-1	-0.807	-0.898	12.755	0.970	0.970	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.049	0.045	9.194	-0.167	-0.167	0.000	0.000	0.000	0.000
76	B	76	ALA	0	0.006	-0.008	12.765	-0.191	-0.191	0.000	0.000	0.000	0.000
77	B	77	ARG	1	0.757	0.863	15.156	-0.920	-0.920	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.798	-0.881	15.248	0.537	0.537	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.008	-0.018	13.306	-0.083	-0.083	0.000	0.000	0.000	0.000
80	B	80	ARG	1	0.841	0.911	17.315	-0.567	-0.567	0.000	0.000	0.000	0.000
81	B	81	ILE	0	-0.014	0.011	20.503	-0.028	-0.028	0.000	0.000	0.000	0.000
82	B	82	ARG	1	0.787	0.870	21.397	-0.210	-0.210	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.810	-0.903	23.850	0.176	0.176	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.050	-0.029	25.787	-0.013	-0.013	0.000	0.000	0.000	0.000
85	B	85	VAL	0	-0.027	-0.011	20.176	-0.021	-0.021	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.830	0.923	23.546	-0.096	-0.096	0.000	0.000	0.000	0.000
87	B	87	ARG	1	0.937	0.951	21.854	-0.159	-0.159	0.000	0.000	0.000	0.000
88	B	88	VAL	0	0.046	0.030	16.208	-0.020	-0.020	0.000	0.000	0.000	0.000
89	B	89	MET	0	-0.057	-0.035	17.526	0.016	0.016	0.000	0.000	0.000	0.000
90	B	90	VAL	0	0.030	0.024	10.558	-0.075	-0.075	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.007	0.012	13.606	0.051	0.051	0.000	0.000	0.000	0.000
92	B	92	LYS	1	0.847	0.903	8.210	0.494	0.494	0.000	0.000	0.000	0.000
93	B	93	SER	0	-0.062	-0.043	10.396	-0.108	-0.108	0.000	0.000	0.000	0.000
94	B	94	GLN	0	-0.026	-0.011	12.119	-0.032	-0.032	0.000	0.000	0.000	0.000
95	B	95	GLU	-1	-0.916	-0.963	14.752	-0.328	-0.328	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.041	0.000	11.108	0.027	0.027	0.000	0.000	0.000	0.000
97	B	97	PHE	0	0.021	-0.006	13.501	0.020	0.020	0.000	0.000	0.000	0.000
98	B	98	LEU	0	0.003	0.010	13.183	-0.106	-0.106	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)