FMO DATABASE

FMODB ID: 5J75Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1613313.033823
FMO2-HF: Nuclear repulsion	1549182.136012
FMO2-HF: Total energy	-64130.897811
FMO2-MP2: Total energy	-64317.665081

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.
-15.193	-7.655	7.818	-4.886	-10.473	-0.008

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 : 0.064 / 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	A	3	ASP	-1	-0.796	-0.899	2.263	-8.216	-3.674	2.291	-2.650	-4.184	-0.022
4	A	4	LYS	1	0.903	0.948	1.928	-8.026	-6.425	5.507	-1.903	-5.204	0.014
5	A	5	PHE	0	0.021	0.020	3.876	-1.274	-0.686	0.009	-0.164	-0.434	0.000
6	A	6	ASN	0	0.031	0.003	5.819	0.242	0.242	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.017	-0.009	6.453	0.147	0.147	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.005	-0.010	7.897	-0.102	-0.102	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.020	0.003	9.798	-0.091	-0.091	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.024	-0.031	10.895	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.927	0.978	11.812	-0.730	-0.730	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.039	0.003	13.440	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.042	-0.005	15.803	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.032	0.029	17.339	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.047	0.008	16.720	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.938	-0.963	21.207	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.019	0.000	23.521	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.036	0.021	24.598	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.123	-0.091	27.025	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.014	0.004	28.588	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.012	-0.007	30.262	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.055	0.044	32.923	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.019	-0.006	35.703	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.905	0.940	38.227	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.818	-0.900	31.972	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.053	0.032	32.673	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.029	-0.018	29.883	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.010	-0.003	28.158	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.842	-0.877	28.875	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.037	-0.051	24.248	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.003	-0.012	24.506	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.017	0.009	19.853	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.022	0.028	19.878	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.028	0.002	17.584	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.035	0.018	21.460	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.999	0.985	23.612	0.050	0.050	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.881	0.936	25.374	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.020	-0.001	19.216	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.039	0.018	20.928	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.012	-0.002	21.920	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.046	0.003	21.468	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.123	-0.084	17.053	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.051	0.033	19.098	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.035	-0.013	21.136	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.020	-0.019	22.883	0.018	0.018	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.018	0.026	26.029	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.003	-0.001	27.822	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	MET	0	0.029	0.039	23.757	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.953	0.975	26.421	0.043	0.043	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.016	-0.008	27.922	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.029	0.022	21.485	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.061	0.040	20.835	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.891	0.937	15.486	0.074	0.074	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.867	-0.942	16.449	-0.211	-0.211	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.001	-0.008	16.145	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.041	0.013	17.279	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.014	-0.005	11.794	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.010	-0.010	12.435	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.014	0.003	13.231	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.031	-0.050	12.437	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.922	0.970	4.209	1.638	1.802	-0.001	-0.030	-0.133	0.000
62	A	62	LYS	1	0.980	1.000	9.529	0.156	0.156	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.054	-0.039	12.102	0.034	0.034	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.029	-0.025	10.599	0.033	0.033	0.000	0.000	0.000	0.000
65	A	65	TRP	0	0.017	0.012	3.178	0.186	0.502	0.005	-0.076	-0.246	0.000
66	A	66	GLU	-1	-0.890	-0.961	7.438	-0.724	-0.724	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.873	0.957	8.861	0.108	0.108	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.028	-0.029	11.446	0.015	0.015	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.982	1.001	7.757	0.291	0.291	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.026	0.013	8.501	0.139	0.139	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.941	-0.972	3.625	-0.189	0.138	0.007	-0.063	-0.272	0.000
72	A	72	GLN	0	-0.015	-0.017	5.487	0.514	0.514	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.050	0.006	8.360	-0.120	-0.120	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.066	0.042	10.074	0.239	0.239	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.916	-0.958	9.828	1.327	1.327	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.020	0.010	12.154	-0.109	-0.109	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.008	14.264	-0.084	-0.084	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.029	0.016	10.566	-0.088	-0.088	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.026	-0.021	12.601	-0.104	-0.104	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.042	0.018	14.822	-0.095	-0.095	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.018	0.005	13.530	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.031	0.003	13.462	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.767	-0.866	15.731	0.097	0.097	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.012	-0.012	19.230	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.064	-0.016	17.109	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.047	-0.017	17.956	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.033	-0.003	20.547	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.007	0.003	23.187	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.051	0.044	22.868	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.026	0.002	15.758	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.011	0.003	20.008	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.003	-0.014	22.051	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.028	0.005	19.693	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.005	-0.014	18.310	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.936	0.970	19.480	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.051	-0.002	22.495	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.031	0.006	15.771	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.028	-0.010	19.780	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.852	0.915	21.489	-0.088	-0.088	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.081	-0.037	22.114	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.024	-0.006	20.075	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.040	-0.006	22.089	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.052	-0.023	20.460	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.016	-0.009	23.892	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.826	-0.903	23.624	0.075	0.075	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.838	-0.917	21.984	0.050	0.050	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.096	-0.058	21.091	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.061	-0.033	18.055	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.006	-0.008	13.851	0.014	0.014	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.054	0.030	14.290	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.006	-0.004	15.144	0.032	0.032	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.045	0.010	16.141	0.033	0.033	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.029	0.024	16.881	0.017	0.017	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.005	0.000	11.084	0.026	0.026	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.939	0.975	14.834	-0.261	-0.261	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.024	0.015	17.044	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.025	-0.026	14.520	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.045	-0.043	12.203	0.099	0.099	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.106	-0.031	16.209	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.014	0.010	19.656	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.050	0.029	20.321	0.039	0.039	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.836	-0.939	16.747	0.545	0.545	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.011	0.002	20.096	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.820	-0.914	23.321	0.199	0.199	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.044	-0.007	17.865	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.020	-0.024	18.522	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.011	0.018	22.160	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.945	0.979	24.925	-0.168	-0.168	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.012	0.000	19.794	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.002	-0.035	22.824	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.028	0.020	25.464	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.843	-0.916	25.274	0.094	0.094	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.813	0.883	22.067	-0.164	-0.164	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.005	0.004	26.813	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.015	0.014	30.117	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.005	-0.005	28.288	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.011	-0.005	30.304	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.077	-0.041	32.075	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.911	0.973	32.353	-0.067	-0.067	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.007	-0.005	31.432	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.035	0.006	32.775	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.011	0.015	33.647	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.038	0.002	35.302	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.036	0.006	34.588	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.017	-0.005	34.502	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.027	0.016	26.753	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.007	0.014	30.417	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.962	0.967	31.808	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.005	0.000	30.381	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.007	0.000	26.388	0.013	0.013	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.031	0.027	27.792	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.949	0.976	30.286	-0.076	-0.076	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.888	0.934	23.109	-0.136	-0.136	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.007	0.003	25.237	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.025	0.012	26.983	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.019	-0.017	27.507	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.024	-0.026	22.947	0.017	0.017	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.025	-0.005	25.631	0.013	0.013	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.025	-0.005	28.111	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.016	-0.012	24.636	0.015	0.015	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.043	-0.010	24.503	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.057	-0.016	25.782	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.021	-0.003	27.379	-0.007	-0.007	0.000	0.000	0.000	0.000

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