FMO DATABASE

FMODB ID: VQMN1

Calculation Name: 2IKB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IKB

Chain ID: A

ChEMBL ID:

UniProt ID: Q7DDI9

Base Structure: X-ray

Registration Date: 2023-09-24

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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1618633.792331
FMO2-HF: Nuclear repulsion	1554501.858372
FMO2-HF: Total energy	-64131.933958
FMO2-MP2: Total energy	-64318.68324

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-20.746	-11.764	11.295	-6.477	-13.797	-0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.018

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	A	3	ASP	-1	-0.836	-0.908	2.266	-9.637	-5.564	4.045	-2.963	-5.155	-0.030
4	A	4	LYS	1	0.831	0.892	2.192	-9.859	-8.070	6.741	-2.183	-6.346	0.022
5	A	5	PHE	0	0.007	0.009	3.607	-1.196	-0.754	0.012	-0.050	-0.404	0.000
6	A	6	ASN	0	0.026	-0.002	5.907	0.203	0.203	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.021	0.029	6.662	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.007	-0.001	7.646	-0.140	-0.140	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.005	0.001	9.491	-0.108	-0.108	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.009	-0.023	11.160	-0.055	-0.055	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.791	0.883	10.124	-1.163	-1.163	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.055	-0.018	13.131	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.045	-0.001	15.624	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.012	0.004	17.146	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.046	0.016	16.784	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.878	-0.922	21.254	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.021	0.017	23.309	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.003	-0.016	24.387	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.116	-0.090	26.607	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.017	0.013	28.283	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.022	-0.029	29.926	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.093	0.047	32.646	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.031	0.013	35.464	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.870	0.927	37.281	0.018	0.018	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.750	-0.842	31.331	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.043	0.032	32.497	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.004	0.005	29.652	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.016	-0.013	27.933	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.816	-0.876	28.904	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.020	-0.035	24.238	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.003	-0.014	24.213	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.045	0.022	19.494	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.027	0.033	19.686	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.040	-0.009	17.398	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.058	0.033	21.139	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.890	0.938	23.404	0.081	0.081	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.806	0.872	25.194	0.022	0.022	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.021	-0.009	18.924	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.020	0.016	20.334	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.045	0.026	21.485	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.026	-0.002	21.177	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.089	-0.066	16.739	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.054	0.047	18.785	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.040	-0.031	21.085	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.019	-0.021	22.794	0.026	0.026	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.021	0.029	26.109	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.030	0.008	27.810	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	MET	0	0.007	0.034	23.080	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.926	0.971	26.325	0.052	0.052	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.014	-0.005	27.898	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.038	0.018	21.270	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.019	-0.015	20.508	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.855	0.912	15.480	0.067	0.067	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.794	-0.886	16.178	-0.244	-0.244	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.018	0.022	15.945	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.042	0.015	17.003	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.020	-0.004	11.710	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.012	-0.024	12.335	-0.083	-0.083	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.034	-0.017	13.188	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.020	-0.045	12.376	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.813	0.901	4.677	1.824	1.907	-0.001	-0.007	-0.074	0.000
62	A	62	LYS	1	0.936	0.966	9.721	0.239	0.239	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.028	-0.015	12.224	0.037	0.037	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.032	-0.035	10.434	0.041	0.041	0.000	0.000	0.000	0.000
65	A	65	TRP	0	0.027	0.021	3.062	0.047	0.537	0.013	-0.150	-0.353	0.000
66	A	66	GLU	-1	-0.816	-0.906	6.470	-1.339	-1.339	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.881	0.965	8.391	0.180	0.180	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.025	-0.027	10.929	0.030	0.030	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.930	0.965	7.227	0.500	0.500	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.031	0.020	8.016	0.165	0.165	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.857	-0.919	2.908	-2.078	-0.069	0.486	-1.122	-1.373	-0.009
72	A	72	GLN	0	-0.045	-0.006	5.007	0.589	0.685	-0.001	-0.002	-0.092	0.000
73	A	73	MET	0	-0.021	0.007	7.784	-0.178	-0.178	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.055	0.043	9.681	0.290	0.290	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.803	-0.887	9.780	1.618	1.618	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.004	0.004	12.143	-0.112	-0.112	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.012	0.004	13.777	-0.093	-0.093	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.015	0.008	10.121	-0.103	-0.103	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.004	-0.008	12.094	-0.121	-0.121	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.065	0.024	14.445	-0.110	-0.110	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.030	0.011	12.870	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.035	0.017	12.759	-0.053	-0.053	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.738	-0.830	15.190	0.115	0.115	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.008	0.012	18.712	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.078	-0.036	16.666	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.017	-0.005	17.762	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.077	-0.049	20.332	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.008	0.018	22.632	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.051	0.051	22.400	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.027	-0.005	15.305	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.003	0.000	19.494	0.010	0.010	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.053	-0.023	21.742	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.036	0.003	19.261	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.034	0.005	17.657	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.837	0.918	18.841	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.030	0.000	21.955	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.026	0.010	15.329	0.011	0.011	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.049	-0.028	19.167	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.827	0.870	20.973	-0.075	-0.075	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.053	-0.021	21.652	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.008	-0.020	19.371	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.024	-0.002	21.447	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.052	-0.019	20.331	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.034	0.003	23.764	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.816	-0.900	22.992	0.065	0.065	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.774	-0.882	21.554	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.040	-0.005	20.973	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.055	-0.034	17.453	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.002	0.003	13.845	0.016	0.016	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.046	0.022	13.806	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.010	-0.011	14.501	0.035	0.035	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.034	0.022	15.524	0.040	0.040	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.035	0.015	16.507	0.026	0.026	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.004	0.006	10.932	0.033	0.033	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.967	0.994	14.394	-0.251	-0.251	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.024	0.033	16.519	0.029	0.029	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.009	-0.019	13.847	0.015	0.015	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.101	-0.060	11.861	0.158	0.158	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.096	-0.071	15.612	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.000	0.021	19.294	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.034	0.024	19.734	0.049	0.049	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.800	-0.920	16.122	0.645	0.645	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.022	-0.019	19.487	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.801	-0.900	22.827	0.225	0.225	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.024	-0.002	17.225	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.006	-0.011	18.056	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.008	0.018	21.624	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.882	0.937	24.629	-0.179	-0.179	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.018	-0.002	19.061	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.018	-0.040	21.906	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.042	0.028	24.982	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.805	-0.874	24.962	0.086	0.086	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.797	0.881	21.428	-0.178	-0.178	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.016	-0.005	26.385	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.001	0.002	29.687	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.005	-0.001	27.662	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.011	-0.020	29.734	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.084	-0.054	31.674	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.912	0.968	32.527	-0.064	-0.064	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.014	0.000	30.531	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.002	0.019	32.221	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.008	0.010	33.124	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.038	0.021	34.861	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.050	0.016	34.110	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.034	0.008	34.010	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.052	0.021	26.462	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.010	0.017	29.964	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.920	0.943	31.278	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.011	-0.005	29.846	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.012	-0.006	25.892	0.017	0.017	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.022	0.021	27.256	0.014	0.014	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.953	0.984	29.735	-0.092	-0.092	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.823	0.895	22.388	-0.143	-0.143	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.015	0.013	24.787	0.016	0.016	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.015	0.000	26.388	0.010	0.010	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.008	-0.004	26.813	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.017	-0.022	22.442	0.023	0.023	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.025	-0.007	24.878	0.015	0.015	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.001	0.020	27.451	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.042	-0.029	24.175	0.025	0.025	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.045	-0.015	23.994	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.056	-0.046	25.262	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.018	0.015	27.378	-0.008	-0.008	0.000	0.000	0.000	0.000

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