FMO DATABASE

FMODB ID: VR421

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

Total energy (hartree)

FMO2-HF: Electronic energy	-786666.61341
FMO2-HF: Nuclear repulsion	746137.638728
FMO2-HF: Total energy	-40528.974682
FMO2-MP2: Total energy	-40647.964049

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.
-12.319	-10.532	18.202	-6.233	-13.753	-0.038

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 : -0.048 / q_NPA : -0.013

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	0.867	0.900	3.806	2.081	3.923	-0.028	-0.887	-0.927	0.003
4	B	4	TYR	0	-0.001	-0.028	5.372	0.590	0.590	0.000	0.000	0.000	0.000
5	B	5	GLU	-1	-0.846	-0.913	9.159	-0.562	-0.562	0.000	0.000	0.000	0.000
6	B	6	VAL	0	-0.029	-0.022	10.642	0.161	0.161	0.000	0.000	0.000	0.000
7	B	7	ASN	0	-0.026	-0.021	13.415	-0.100	-0.100	0.000	0.000	0.000	0.000
8	B	8	ILE	0	0.029	0.011	15.167	0.062	0.062	0.000	0.000	0.000	0.000
9	B	9	VAL	0	-0.057	-0.018	18.864	-0.037	-0.037	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.034	-0.003	21.252	0.025	0.025	0.000	0.000	0.000	0.000
11	B	11	ASN	0	-0.016	-0.012	24.490	-0.018	-0.018	0.000	0.000	0.000	0.000
12	B	12	PRO	0	-0.026	-0.011	28.187	-0.008	-0.008	0.000	0.000	0.000	0.000
13	B	13	ASN	0	-0.051	-0.018	29.899	-0.015	-0.015	0.000	0.000	0.000	0.000
14	B	14	LEU	0	-0.055	-0.009	26.487	0.004	0.004	0.000	0.000	0.000	0.000
15	B	15	ASP	-1	-0.786	-0.869	30.425	0.007	0.007	0.000	0.000	0.000	0.000
16	B	16	GLN	0	0.037	-0.009	29.062	0.003	0.003	0.000	0.000	0.000	0.000
17	B	17	SER	0	-0.002	-0.008	27.829	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	18	GLN	0	0.034	-0.006	27.308	0.000	0.000	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.005	0.009	24.355	0.008	0.008	0.000	0.000	0.000	0.000
20	B	20	ALA	0	-0.039	-0.035	23.285	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	21	LEU	0	0.022	0.021	22.284	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.776	-0.883	21.765	0.130	0.130	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.913	0.963	18.772	0.091	0.091	0.000	0.000	0.000	0.000
24	B	24	GLU	-1	-0.885	-0.928	17.499	-0.014	-0.014	0.000	0.000	0.000	0.000
25	B	25	ILE	0	-0.025	-0.021	17.270	0.016	0.016	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.020	-0.017	14.347	0.047	0.047	0.000	0.000	0.000	0.000
27	B	27	GLN	0	0.007	-0.005	12.673	0.032	0.032	0.000	0.000	0.000	0.000
28	B	28	ARG	1	0.970	0.994	12.189	-0.111	-0.111	0.000	0.000	0.000	0.000
29	B	29	ALA	0	0.029	0.032	12.285	0.060	0.060	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.023	-0.023	9.135	0.155	0.155	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.939	-0.965	7.926	0.031	0.031	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.040	-0.012	8.285	0.101	0.101	0.000	0.000	0.000	0.000
33	B	33	TYR	0	-0.152	-0.126	8.720	0.203	0.203	0.000	0.000	0.000	0.000
34	B	34	GLY	0	-0.025	-0.016	5.191	0.812	0.812	0.000	0.000	0.000	0.000
35	B	35	ALA	0	-0.022	-0.017	3.091	-1.610	-0.584	0.088	-0.432	-0.682	-0.004
36	B	36	ARG	1	0.927	0.970	2.477	0.806	1.486	0.992	-0.349	-1.323	0.000
37	B	37	VAL	0	0.017	-0.012	4.786	-0.099	-0.069	-0.001	-0.002	-0.026	0.000
38	B	38	GLU	-1	-0.763	-0.837	6.549	-2.469	-2.469	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.919	0.970	9.248	0.614	0.614	0.000	0.000	0.000	0.000
40	B	40	VAL	0	0.028	0.023	12.387	0.030	0.030	0.000	0.000	0.000	0.000
41	B	41	ALA	0	-0.034	-0.015	14.974	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	42	ILE	0	-0.015	-0.009	18.338	0.036	0.036	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.008	-0.016	19.587	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	44	GLY	0	0.017	0.030	23.270	0.004	0.004	0.000	0.000	0.000	0.000
45	B	45	LEU	0	0.014	-0.003	26.082	0.010	0.010	0.000	0.000	0.000	0.000
46	B	46	ARG	1	0.923	0.983	23.640	0.044	0.044	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.954	0.977	29.111	-0.019	-0.019	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.042	-0.021	26.938	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	49	ALA	0	-0.008	-0.007	28.812	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	50	TYR	0	-0.004	-0.007	26.810	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	PRO	0	-0.021	-0.009	30.787	0.003	0.003	0.000	0.000	0.000	0.000
52	B	52	ILE	0	0.006	0.012	26.636	0.011	0.011	0.000	0.000	0.000	0.000
53	B	53	ALA	0	0.007	-0.003	30.727	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.913	0.950	32.609	-0.104	-0.104	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.746	-0.868	32.272	0.039	0.039	0.000	0.000	0.000	0.000
56	B	56	PRO	0	-0.040	-0.031	32.256	0.006	0.006	0.000	0.000	0.000	0.000
57	B	57	GLN	0	-0.005	-0.005	31.134	-0.009	-0.009	0.000	0.000	0.000	0.000
58	B	58	GLY	0	0.054	0.015	27.320	0.013	0.013	0.000	0.000	0.000	0.000
59	B	59	TYR	0	0.010	-0.001	23.968	-0.019	-0.019	0.000	0.000	0.000	0.000
60	B	60	PHE	0	-0.038	-0.028	21.934	0.021	0.021	0.000	0.000	0.000	0.000
61	B	61	LEU	0	0.005	0.011	18.197	-0.027	-0.027	0.000	0.000	0.000	0.000
62	B	62	TRP	0	-0.058	-0.034	14.036	0.013	0.013	0.000	0.000	0.000	0.000
63	B	63	TYR	0	0.023	0.005	11.395	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	64	GLN	0	0.014	0.040	9.275	0.253	0.253	0.000	0.000	0.000	0.000
65	B	65	VAL	0	-0.002	-0.014	6.246	-0.065	-0.065	0.000	0.000	0.000	0.000
66	B	66	GLU	-1	-0.902	-0.951	1.810	-6.726	-10.753	10.917	-2.493	-4.396	-0.011
67	B	67	MET	0	-0.015	0.004	2.494	-3.662	-2.721	3.948	-1.788	-3.100	-0.014
68	B	68	PRO	0	0.039	0.016	2.688	-0.631	0.525	2.277	-0.290	-3.143	-0.013
69	B	69	GLU	-1	-0.871	-0.957	3.491	-0.443	-0.304	0.009	0.008	-0.156	0.001
70	B	70	ASP	-1	-0.901	-0.945	5.755	1.957	1.957	0.000	0.000	0.000	0.000
71	B	71	ARG	1	0.907	0.959	7.240	-2.704	-2.704	0.000	0.000	0.000	0.000
72	B	72	VAL	0	0.006	0.007	7.126	-0.525	-0.525	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.011	-0.011	9.608	-0.441	-0.441	0.000	0.000	0.000	0.000
74	B	74	ASP	-1	-0.917	-0.964	12.714	1.089	1.089	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.041	0.041	9.684	-0.180	-0.180	0.000	0.000	0.000	0.000
76	B	76	ALA	0	-0.023	-0.019	13.158	-0.194	-0.194	0.000	0.000	0.000	0.000
77	B	77	ARG	1	0.902	0.946	15.320	-0.792	-0.792	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.848	-0.880	15.800	0.472	0.472	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.023	-0.029	13.596	-0.084	-0.084	0.000	0.000	0.000	0.000
80	B	80	ARG	1	0.888	0.924	17.465	-0.525	-0.525	0.000	0.000	0.000	0.000
81	B	81	ILE	0	-0.027	0.015	20.881	-0.029	-0.029	0.000	0.000	0.000	0.000
82	B	82	ARG	1	0.844	0.922	21.747	-0.175	-0.175	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.814	-0.902	24.081	0.157	0.157	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.098	-0.068	25.656	-0.011	-0.011	0.000	0.000	0.000	0.000
85	B	85	VAL	0	0.003	0.015	20.222	-0.025	-0.025	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.929	0.979	23.403	-0.079	-0.079	0.000	0.000	0.000	0.000
87	B	87	ARG	1	0.957	0.967	21.953	-0.094	-0.094	0.000	0.000	0.000	0.000
88	B	88	VAL	0	0.038	0.037	16.323	-0.020	-0.020	0.000	0.000	0.000	0.000
89	B	89	MET	0	-0.057	-0.032	17.464	0.025	0.025	0.000	0.000	0.000	0.000
90	B	90	VAL	0	0.021	0.016	10.709	-0.079	-0.079	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.023	0.019	13.548	0.090	0.090	0.000	0.000	0.000	0.000
92	B	92	LYS	1	0.850	0.928	7.599	0.772	0.772	0.000	0.000	0.000	0.000
93	B	93	SER	0	-0.031	-0.012	9.708	-0.101	-0.101	0.000	0.000	0.000	0.000
94	B	94	GLN	0	-0.010	-0.012	11.625	-0.045	-0.045	0.000	0.000	0.000	0.000
95	B	95	GLU	-1	-0.905	-0.954	14.477	-0.450	-0.450	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.058	-0.017	10.884	0.024	0.024	0.000	0.000	0.000	0.000
97	B	97	PHE	0	0.017	-0.014	12.932	0.054	0.054	0.000	0.000	0.000	0.000
98	B	98	LEU	0	0.013	0.011	13.114	-0.140	-0.140	0.000	0.000	0.000	0.000

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