FMO DATABASE

FMODB ID: Q1ZRY

Calculation Name: 3KIO-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KIO

Chain ID: B

ChEMBL ID:

UniProt ID: Q9CWY8

Base Structure: X-ray

Registration Date: 2023-06-19

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1287741.72914
FMO2-HF: Nuclear repulsion	1230303.922053
FMO2-HF: Total energy	-57437.807087
FMO2-MP2: Total energy	-57607.294758

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:10:LEU)

Summations of interaction energy for fragment #1(B:10:LEU)

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.
-2.996	-1.397	-0.024	-0.796	-0.779	0.002

Interaction energy analysis for fragmet #1(B:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.023

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	12	ALA	0	-0.053	-0.013	3.813	-0.111	1.488	-0.024	-0.796	-0.779	0.002
4	B	13	ARG	1	0.986	0.993	6.684	-1.510	-1.510	0.000	0.000	0.000	0.000
5	B	14	GLN	0	0.006	0.002	8.733	-0.010	-0.010	0.000	0.000	0.000	0.000
6	B	15	LEU	0	-0.080	-0.043	12.246	-0.065	-0.065	0.000	0.000	0.000	0.000
7	B	16	VAL	0	0.072	0.043	15.440	-0.010	-0.010	0.000	0.000	0.000	0.000
8	B	17	PHE	0	-0.015	-0.025	18.521	-0.010	-0.010	0.000	0.000	0.000	0.000
9	B	18	LEU	0	0.024	0.032	21.610	-0.012	-0.012	0.000	0.000	0.000	0.000
10	B	19	LEU	0	-0.004	-0.021	24.153	0.006	0.006	0.000	0.000	0.000	0.000
11	B	20	PRO	0	0.015	0.007	27.453	-0.011	-0.011	0.000	0.000	0.000	0.000
12	B	21	GLU	-1	-0.904	-0.950	30.586	0.091	0.091	0.000	0.000	0.000	0.000
13	B	22	HIS	0	0.051	0.015	31.989	0.003	0.003	0.000	0.000	0.000	0.000
14	B	23	LEU	0	-0.062	-0.014	28.407	0.004	0.004	0.000	0.000	0.000	0.000
15	B	24	LYS	1	0.873	0.938	27.302	-0.127	-0.127	0.000	0.000	0.000	0.000
16	B	25	ASP	-1	-0.873	-0.927	29.994	0.100	0.100	0.000	0.000	0.000	0.000
17	B	26	ALA	0	-0.012	0.003	30.996	0.004	0.004	0.000	0.000	0.000	0.000
18	B	27	SER	0	0.032	0.011	32.724	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	28	LYS	1	0.991	0.969	36.338	-0.071	-0.071	0.000	0.000	0.000	0.000
20	B	29	LYS	1	0.881	0.963	32.563	-0.137	-0.137	0.000	0.000	0.000	0.000
21	B	30	LYS	1	0.897	0.936	32.378	-0.128	-0.128	0.000	0.000	0.000	0.000
22	B	31	LYS	1	0.875	0.942	35.607	-0.115	-0.115	0.000	0.000	0.000	0.000
23	B	32	LYS	1	0.980	0.986	31.161	-0.172	-0.172	0.000	0.000	0.000	0.000
24	B	33	SER	0	0.043	0.020	26.059	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	34	SER	0	0.034	0.006	28.678	-0.010	-0.010	0.000	0.000	0.000	0.000
26	B	35	LEU	0	-0.014	-0.007	26.233	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	36	LEU	0	0.035	0.017	24.962	0.017	0.017	0.000	0.000	0.000	0.000
28	B	37	PHE	0	0.016	0.009	21.542	-0.017	-0.017	0.000	0.000	0.000	0.000
29	B	38	VAL	0	0.005	-0.007	24.181	0.014	0.014	0.000	0.000	0.000	0.000
30	B	39	LYS	1	0.935	0.972	21.643	-0.271	-0.271	0.000	0.000	0.000	0.000
31	B	40	LEU	0	-0.019	-0.003	25.840	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	41	ALA	0	0.133	0.065	29.087	0.002	0.002	0.000	0.000	0.000	0.000
33	B	42	ASN	0	-0.051	-0.016	29.313	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	43	PRO	0	0.054	0.019	31.427	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	44	HIS	0	-0.026	-0.009	33.813	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	45	SER	0	-0.053	-0.025	34.725	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	46	GLY	0	0.003	-0.012	30.843	0.004	0.004	0.000	0.000	0.000	0.000
38	B	47	GLU	-1	-0.880	-0.931	29.524	0.149	0.149	0.000	0.000	0.000	0.000
39	B	48	GLY	0	0.043	0.031	26.106	0.005	0.005	0.000	0.000	0.000	0.000
40	B	49	ALA	0	-0.048	-0.035	25.129	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	50	THR	0	-0.039	-0.017	21.319	0.000	0.000	0.000	0.000	0.000	0.000
42	B	51	TYR	0	0.057	0.002	24.529	-0.022	-0.022	0.000	0.000	0.000	0.000
43	B	52	LEU	0	-0.013	0.013	25.251	0.015	0.015	0.000	0.000	0.000	0.000
44	B	53	ILE	0	0.012	-0.007	27.413	-0.021	-0.021	0.000	0.000	0.000	0.000
45	B	54	ASP	-1	-0.712	-0.870	29.786	0.155	0.155	0.000	0.000	0.000	0.000
46	B	55	MET	0	-0.069	-0.030	28.957	-0.014	-0.014	0.000	0.000	0.000	0.000
47	B	56	CYS	0	-0.095	-0.019	33.342	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	57	LEU	0	-0.028	-0.033	36.087	-0.008	-0.008	0.000	0.000	0.000	0.000
49	B	58	GLN	0	-0.012	-0.008	35.085	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	59	GLN	0	-0.016	-0.006	34.159	0.003	0.003	0.000	0.000	0.000	0.000
51	B	60	LEU	0	-0.009	0.001	31.647	0.003	0.003	0.000	0.000	0.000	0.000
52	B	61	PHE	0	0.041	0.031	29.265	-0.009	-0.009	0.000	0.000	0.000	0.000
53	B	62	GLU	-1	-0.750	-0.861	28.794	0.126	0.126	0.000	0.000	0.000	0.000
54	B	63	ILE	0	-0.048	-0.026	22.555	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	64	LYS	1	0.847	0.929	24.892	-0.099	-0.099	0.000	0.000	0.000	0.000
56	B	65	VAL	0	-0.029	-0.027	19.804	0.005	0.005	0.000	0.000	0.000	0.000
57	B	66	PHE	0	0.005	0.007	22.638	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	67	LYS	1	0.947	0.953	19.641	-0.124	-0.124	0.000	0.000	0.000	0.000
59	B	68	GLU	-1	-0.840	-0.895	21.483	0.006	0.006	0.000	0.000	0.000	0.000
60	B	69	LYS	1	0.936	0.953	20.959	0.015	0.015	0.000	0.000	0.000	0.000
61	B	70	HIS	0	0.004	0.003	19.645	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	71	HIS	0	0.016	0.013	19.101	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	72	SER	0	-0.063	-0.027	14.942	-0.012	-0.012	0.000	0.000	0.000	0.000
64	B	73	TRP	0	-0.029	-0.027	15.227	0.009	0.009	0.000	0.000	0.000	0.000
65	B	74	PHE	0	0.052	0.035	14.996	-0.040	-0.040	0.000	0.000	0.000	0.000
66	B	75	ILE	0	-0.026	-0.018	14.084	0.040	0.040	0.000	0.000	0.000	0.000
67	B	76	ASN	0	0.007	0.013	14.767	-0.016	-0.016	0.000	0.000	0.000	0.000
68	B	77	GLN	0	0.022	0.024	14.441	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	78	SER	0	-0.028	-0.033	10.676	-0.036	-0.036	0.000	0.000	0.000	0.000
70	B	79	VAL	0	0.067	0.038	10.425	0.056	0.056	0.000	0.000	0.000	0.000
71	B	80	GLN	0	-0.007	-0.002	10.357	0.012	0.012	0.000	0.000	0.000	0.000
72	B	81	SER	0	0.034	-0.001	10.451	-0.039	-0.039	0.000	0.000	0.000	0.000
73	B	82	GLY	0	-0.080	-0.049	12.270	0.006	0.006	0.000	0.000	0.000	0.000
74	B	83	GLY	0	0.151	0.092	14.574	-0.028	-0.028	0.000	0.000	0.000	0.000
75	B	84	LEU	0	-0.153	-0.076	15.165	0.016	0.016	0.000	0.000	0.000	0.000
76	B	85	LEU	0	0.058	0.041	18.309	0.008	0.008	0.000	0.000	0.000	0.000
77	B	86	HIS	0	-0.004	0.012	16.765	-0.027	-0.027	0.000	0.000	0.000	0.000
78	B	87	PHE	0	0.062	0.024	21.853	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	88	ALA	0	-0.016	-0.006	25.515	0.010	0.010	0.000	0.000	0.000	0.000
80	B	89	THR	0	-0.003	0.000	27.157	-0.012	-0.012	0.000	0.000	0.000	0.000
81	B	90	PRO	0	0.007	0.000	30.827	0.006	0.006	0.000	0.000	0.000	0.000
82	B	91	MET	0	-0.006	-0.001	32.456	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	92	ASP	-1	-0.704	-0.862	34.037	0.073	0.073	0.000	0.000	0.000	0.000
84	B	93	PRO	0	-0.082	0.048	36.778	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	94	LEU	0	0.086	0.033	38.892	0.000	0.000	0.000	0.000	0.000	0.000
86	B	95	PHE	0	-0.064	-0.052	37.607	0.000	0.000	0.000	0.000	0.000	0.000
87	B	96	LEU	0	-0.018	0.002	32.790	0.000	0.000	0.000	0.000	0.000	0.000
88	B	97	LEU	0	0.004	-0.004	35.098	0.002	0.002	0.000	0.000	0.000	0.000
89	B	98	LEU	0	0.044	0.032	37.147	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	99	HIS	0	-0.028	-0.018	32.461	0.001	0.001	0.000	0.000	0.000	0.000
91	B	100	TYR	0	-0.066	-0.041	28.987	0.000	0.000	0.000	0.000	0.000	0.000
92	B	101	LEU	0	-0.016	0.009	31.540	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	102	LEU	0	0.018	0.015	28.263	-0.005	-0.005	0.000	0.000	0.000	0.000
94	B	146	GLU	-1	-0.923	-0.962	32.798	0.152	0.152	0.000	0.000	0.000	0.000
95	B	147	VAL	0	0.055	0.031	33.207	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	148	ASN	0	-0.077	-0.072	35.365	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	149	SER	0	0.044	0.020	37.630	-0.006	-0.006	0.000	0.000	0.000	0.000
98	B	150	LYS	1	0.977	0.978	40.619	-0.091	-0.091	0.000	0.000	0.000	0.000
99	B	151	LYS	1	0.936	0.970	40.895	-0.088	-0.088	0.000	0.000	0.000	0.000
100	B	152	TYR	0	0.101	0.054	41.823	0.000	0.000	0.000	0.000	0.000	0.000
101	B	153	TYR	0	0.090	0.034	44.665	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	154	LYS	1	0.969	0.987	48.249	-0.057	-0.057	0.000	0.000	0.000	0.000
103	B	155	TYR	0	-0.057	-0.039	40.771	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	156	SER	0	-0.041	-0.029	45.280	0.002	0.002	0.000	0.000	0.000	0.000
105	B	157	SER	0	-0.037	-0.014	47.008	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	158	GLU	-1	-0.761	-0.861	47.724	0.066	0.066	0.000	0.000	0.000	0.000
107	B	159	LYS	1	0.993	0.993	42.661	-0.066	-0.066	0.000	0.000	0.000	0.000
108	B	160	THR	0	0.086	0.059	48.262	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	161	LEU	0	0.103	0.056	49.616	0.002	0.002	0.000	0.000	0.000	0.000
110	B	162	LYS	1	0.973	0.986	50.925	-0.035	-0.035	0.000	0.000	0.000	0.000
111	B	163	TRP	0	-0.004	-0.035	42.185	0.002	0.002	0.000	0.000	0.000	0.000
112	B	164	LEU	0	0.024	0.003	45.925	0.002	0.002	0.000	0.000	0.000	0.000
113	B	165	GLU	-1	-0.853	-0.929	47.337	0.037	0.037	0.000	0.000	0.000	0.000
114	B	166	LYS	1	0.967	0.976	49.542	-0.044	-0.044	0.000	0.000	0.000	0.000
115	B	167	LYS	1	0.776	0.884	41.172	-0.071	-0.071	0.000	0.000	0.000	0.000
116	B	168	VAL	0	-0.028	-0.004	44.159	0.001	0.001	0.000	0.000	0.000	0.000
117	B	169	ASN	0	0.017	0.013	45.840	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	170	GLN	0	-0.009	-0.007	43.683	0.001	0.001	0.000	0.000	0.000	0.000
119	B	171	THR	0	0.004	-0.039	41.123	0.000	0.000	0.000	0.000	0.000	0.000
120	B	172	VAL	0	0.019	0.029	43.612	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	173	VAL	0	-0.043	-0.037	46.326	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	174	ALA	0	0.000	0.000	41.838	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	175	LEU	0	-0.033	-0.005	39.687	0.000	0.000	0.000	0.000	0.000	0.000
124	B	176	LYS	1	0.952	0.981	43.278	-0.034	-0.034	0.000	0.000	0.000	0.000
125	B	177	ALA	0	-0.025	0.000	44.290	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	178	ASN	0	-0.029	-0.026	40.775	0.002	0.002	0.000	0.000	0.000	0.000
127	B	179	ASN	0	-0.010	0.001	42.401	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	180	VAL	0	0.013	0.018	39.745	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	181	ASN	0	0.018	0.012	41.651	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	267	LEU	0	-0.053	-0.014	46.082	0.001	0.001	0.000	0.000	0.000	0.000
131	B	268	LYS	1	0.972	0.965	45.193	-0.062	-0.062	0.000	0.000	0.000	0.000
132	B	269	THR	0	0.052	0.034	40.725	0.000	0.000	0.000	0.000	0.000	0.000
133	B	270	GLY	0	0.050	-0.004	37.764	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	271	LYS	1	0.854	0.973	38.544	-0.067	-0.067	0.000	0.000	0.000	0.000
135	B	272	LYS	1	0.881	0.949	36.932	-0.102	-0.102	0.000	0.000	0.000	0.000
136	B	273	ASN	0	-0.098	-0.102	37.900	0.004	0.004	0.000	0.000	0.000	0.000
137	B	274	SER	0	0.029	-0.024	37.932	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	275	LYN	0	-0.023	0.000	30.653	0.000	0.000	0.000	0.000	0.000	0.000
139	B	276	MET	0	-0.074	0.003	36.298	0.007	0.007	0.000	0.000	0.000	0.000
140	B	277	THR	0	-0.016	-0.013	39.024	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	278	ALA	0	-0.021	-0.018	37.504	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	279	ALA	0	0.065	0.037	36.328	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	280	GLN	0	-0.023	0.003	38.420	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	281	LYS	1	0.785	0.885	41.801	-0.074	-0.074	0.000	0.000	0.000	0.000
145	B	282	ALA	0	0.057	0.049	41.399	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:10:LEU)