FMO DATABASE

FMODB ID: 14QJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-787139.911689
FMO2-HF: Nuclear repulsion	746610.452196
FMO2-HF: Total energy	-40529.459493
FMO2-MP2: Total energy	-40648.416746

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.
-11.014	-7.683	15.187	-4.705	-13.813	-0.049

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 : -0.079 / q_NPA : -0.024

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	0.796	0.852	3.806	2.097	3.897	-0.028	-0.833	-0.939	0.002
4	B	4	TYR	0	0.013	-0.015	5.215	0.531	0.531	0.000	0.000	0.000	0.000
5	B	5	GLU	-1	-0.791	-0.883	9.191	-0.539	-0.539	0.000	0.000	0.000	0.000
6	B	6	VAL	0	-0.029	-0.024	10.630	0.149	0.149	0.000	0.000	0.000	0.000
7	B	7	ASN	0	-0.039	-0.028	13.430	-0.084	-0.084	0.000	0.000	0.000	0.000
8	B	8	ILE	0	0.032	0.012	14.956	0.056	0.056	0.000	0.000	0.000	0.000
9	B	9	VAL	0	-0.057	-0.019	18.835	-0.032	-0.032	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.038	0.005	21.159	0.021	0.021	0.000	0.000	0.000	0.000
11	B	11	ASN	0	-0.004	-0.015	24.443	-0.013	-0.013	0.000	0.000	0.000	0.000
12	B	12	PRO	0	-0.047	-0.018	28.138	-0.008	-0.008	0.000	0.000	0.000	0.000
13	B	13	ASN	0	-0.070	-0.034	29.891	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	14	LEU	0	-0.037	0.006	26.486	0.003	0.003	0.000	0.000	0.000	0.000
15	B	15	ASP	-1	-0.816	-0.903	30.396	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	16	GLN	0	0.032	-0.009	29.094	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	17	SER	0	0.002	0.003	27.834	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	18	GLN	0	0.036	0.002	27.216	0.001	0.001	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.006	0.007	24.792	0.004	0.004	0.000	0.000	0.000	0.000
20	B	20	ALA	0	-0.043	-0.032	23.268	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	21	LEU	0	0.036	0.026	22.213	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.767	-0.851	21.595	0.090	0.090	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.902	0.959	18.731	0.092	0.092	0.000	0.000	0.000	0.000
24	B	24	GLU	-1	-0.805	-0.865	17.411	-0.052	-0.052	0.000	0.000	0.000	0.000
25	B	25	ILE	0	-0.035	-0.024	17.114	0.007	0.007	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.022	-0.018	14.397	0.033	0.033	0.000	0.000	0.000	0.000
27	B	27	GLN	0	-0.012	-0.015	12.169	0.009	0.009	0.000	0.000	0.000	0.000
28	B	28	ARG	1	0.887	0.933	12.047	-0.058	-0.058	0.000	0.000	0.000	0.000
29	B	29	ALA	0	0.023	0.026	11.997	0.032	0.032	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.013	-0.020	9.039	0.118	0.118	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.905	-0.951	7.618	-0.172	-0.172	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.040	-0.011	7.965	0.077	0.077	0.000	0.000	0.000	0.000
33	B	33	TYR	0	-0.143	-0.118	8.201	0.224	0.224	0.000	0.000	0.000	0.000
34	B	34	GLY	0	-0.020	-0.009	4.655	0.661	0.761	-0.001	-0.012	-0.087	0.000
35	B	35	ALA	0	-0.021	-0.015	2.663	-3.383	-1.970	0.479	-0.725	-1.166	-0.011
36	B	36	ARG	1	0.919	0.963	2.858	0.806	1.625	0.402	-0.233	-0.988	0.000
37	B	37	VAL	0	0.022	-0.010	4.902	-0.053	-0.023	-0.001	-0.001	-0.028	0.000
38	B	38	GLU	-1	-0.773	-0.833	7.054	-1.922	-1.922	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.908	0.968	9.561	0.536	0.536	0.000	0.000	0.000	0.000
40	B	40	VAL	0	0.027	0.019	12.599	0.021	0.021	0.000	0.000	0.000	0.000
41	B	41	ALA	0	-0.042	-0.018	15.167	0.001	0.001	0.000	0.000	0.000	0.000
42	B	42	ILE	0	-0.006	-0.004	18.533	0.029	0.029	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.005	-0.015	19.999	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.017	0.029	23.423	0.005	0.005	0.000	0.000	0.000	0.000
45	B	45	LEU	0	0.004	-0.003	26.173	0.008	0.008	0.000	0.000	0.000	0.000
46	B	46	ARG	1	0.927	0.980	23.306	0.040	0.040	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.936	0.963	29.192	-0.019	-0.019	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.035	-0.013	26.914	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	49	ALA	0	0.004	0.003	28.787	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	50	TYR	0	-0.004	-0.007	26.487	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	PRO	0	-0.012	-0.006	30.772	0.002	0.002	0.000	0.000	0.000	0.000
52	B	52	ILE	0	0.002	0.007	26.648	0.010	0.010	0.000	0.000	0.000	0.000
53	B	53	ALA	0	0.017	0.004	30.697	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.918	0.953	32.481	-0.089	-0.089	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.671	-0.827	32.298	0.033	0.033	0.000	0.000	0.000	0.000
56	B	56	PRO	0	-0.023	-0.021	32.204	0.006	0.006	0.000	0.000	0.000	0.000
57	B	57	GLN	0	0.000	0.001	31.146	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	58	GLY	0	0.059	0.017	27.314	0.012	0.012	0.000	0.000	0.000	0.000
59	B	59	TYR	0	0.005	-0.002	23.721	-0.018	-0.018	0.000	0.000	0.000	0.000
60	B	60	PHE	0	-0.025	-0.023	21.848	0.017	0.017	0.000	0.000	0.000	0.000
61	B	61	LEU	0	0.006	0.013	18.293	-0.024	-0.024	0.000	0.000	0.000	0.000
62	B	62	TRP	0	-0.040	-0.024	14.424	0.018	0.018	0.000	0.000	0.000	0.000
63	B	63	TYR	0	0.033	0.009	11.529	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	64	GLN	0	0.018	0.032	9.521	0.238	0.238	0.000	0.000	0.000	0.000
65	B	65	VAL	0	-0.007	-0.018	6.335	-0.049	-0.049	0.000	0.000	0.000	0.000
66	B	66	GLU	-1	-0.807	-0.886	2.076	-5.233	-6.504	5.286	-1.139	-2.876	-0.009
67	B	67	MET	0	-0.008	0.005	2.479	-3.906	-3.494	4.842	-1.929	-3.325	-0.018
68	B	68	PRO	0	0.062	0.024	2.671	0.389	0.381	4.189	0.024	-4.205	-0.014
69	B	69	GLU	-1	-0.806	-0.897	3.457	-0.592	-0.556	0.019	0.143	-0.199	0.001
70	B	70	ASP	-1	-0.923	-0.956	5.701	2.554	2.554	0.000	0.000	0.000	0.000
71	B	71	ARG	1	0.879	0.954	7.197	-2.237	-2.237	0.000	0.000	0.000	0.000
72	B	72	VAL	0	0.004	0.005	6.987	-0.528	-0.528	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.006	-0.009	9.578	-0.427	-0.427	0.000	0.000	0.000	0.000
74	B	74	ASP	-1	-0.812	-0.898	12.668	0.901	0.901	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.047	0.047	9.252	-0.163	-0.163	0.000	0.000	0.000	0.000
76	B	76	ALA	0	-0.010	-0.015	12.669	-0.172	-0.172	0.000	0.000	0.000	0.000
77	B	77	ARG	1	0.774	0.869	15.302	-0.805	-0.805	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.828	-0.893	15.259	0.391	0.391	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.020	-0.023	13.317	-0.073	-0.073	0.000	0.000	0.000	0.000
80	B	80	ARG	1	0.878	0.918	17.264	-0.464	-0.464	0.000	0.000	0.000	0.000
81	B	81	ILE	0	-0.022	0.017	20.438	-0.023	-0.023	0.000	0.000	0.000	0.000
82	B	82	ARG	1	0.836	0.901	21.309	-0.131	-0.131	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.832	-0.916	23.719	0.128	0.128	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.069	-0.052	25.501	-0.007	-0.007	0.000	0.000	0.000	0.000
85	B	85	VAL	0	-0.010	0.008	20.006	-0.021	-0.021	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.853	0.933	23.276	-0.052	-0.052	0.000	0.000	0.000	0.000
87	B	87	ARG	1	0.941	0.960	21.926	-0.085	-0.085	0.000	0.000	0.000	0.000
88	B	88	VAL	0	0.041	0.036	16.145	-0.020	-0.020	0.000	0.000	0.000	0.000
89	B	89	MET	0	-0.055	-0.029	17.435	0.026	0.026	0.000	0.000	0.000	0.000
90	B	90	VAL	0	0.017	0.015	10.646	-0.073	-0.073	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.019	0.014	13.539	0.088	0.088	0.000	0.000	0.000	0.000
92	B	92	LYS	1	0.825	0.903	7.856	0.641	0.641	0.000	0.000	0.000	0.000
93	B	93	SER	0	-0.080	-0.048	10.057	-0.087	-0.087	0.000	0.000	0.000	0.000
94	B	94	GLN	0	-0.012	-0.003	11.767	-0.019	-0.019	0.000	0.000	0.000	0.000
95	B	95	GLU	-1	-0.907	-0.954	14.669	-0.374	-0.374	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.042	-0.011	10.996	0.020	0.020	0.000	0.000	0.000	0.000
97	B	97	PHE	0	0.011	-0.013	13.083	0.057	0.057	0.000	0.000	0.000	0.000
98	B	98	LEU	0	0.011	0.011	13.399	-0.120	-0.120	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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