FMO DATABASE

FMODB ID: 17KNZ

Calculation Name: 4R0B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R0B

Chain ID: A

ChEMBL ID:

UniProt ID: P09466

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1589832.933541
FMO2-HF: Nuclear repulsion	1526059.802719
FMO2-HF: Total energy	-63773.130822
FMO2-MP2: Total energy	-63953.501009

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:8:GLN)

Summations of interaction energy for fragment #1(A:8:GLN)

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.
-57.627	-58.552	22.747	-10.503	-11.32	0.005

Interaction energy analysis for fragmet #1(A:8:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.007

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	10	LEU	0	-0.015	-0.008	3.696	-1.281	0.412	0.009	-0.604	-1.098	0.002
4	A	11	GLU	-1	-0.781	-0.863	4.549	-2.057	-1.853	-0.001	-0.010	-0.193	0.000
5	A	12	LEU	0	0.002	-0.003	7.071	0.035	0.035	0.000	0.000	0.000	0.000
6	A	13	PRO	0	0.021	-0.008	9.114	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	14	LYS	1	0.843	0.919	7.538	2.126	2.126	0.000	0.000	0.000	0.000
8	A	15	LEU	0	0.001	0.005	7.304	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.003	0.014	10.857	0.137	0.137	0.000	0.000	0.000	0.000
10	A	17	GLY	0	0.014	0.020	14.528	-0.103	-0.103	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.007	-0.025	16.802	0.035	0.035	0.000	0.000	0.000	0.000
12	A	19	TRP	0	-0.064	-0.024	9.453	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	20	HIS	0	0.019	0.012	15.870	0.116	0.116	0.000	0.000	0.000	0.000
14	A	21	SER	0	-0.025	-0.011	16.110	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	22	MET	0	0.043	0.055	15.763	0.039	0.039	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.007	0.000	16.455	0.040	0.040	0.000	0.000	0.000	0.000
17	A	24	MET	0	-0.056	-0.018	16.450	0.007	0.007	0.000	0.000	0.000	0.000
18	A	25	ALA	0	0.020	0.006	16.390	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	26	THR	0	-0.018	-0.034	18.236	0.038	0.038	0.000	0.000	0.000	0.000
20	A	27	ASN	0	0.016	0.005	20.112	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	28	GLU	-1	-0.801	-0.871	21.832	0.212	0.212	0.000	0.000	0.000	0.000
22	A	29	ILE	0	-0.007	0.009	24.851	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.027	-0.038	26.389	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	31	LEU	0	0.018	0.003	22.704	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	32	MET	0	-0.024	-0.006	21.376	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.028	0.026	24.944	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	34	THR	0	-0.011	-0.009	28.135	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	35	LEU	0	0.051	0.020	28.624	0.009	0.009	0.000	0.000	0.000	0.000
29	A	36	LYS	1	0.949	0.974	29.807	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	37	ALA	0	-0.019	0.021	27.347	0.008	0.008	0.000	0.000	0.000	0.000
31	A	38	PRO	0	0.042	0.018	25.980	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	39	LEU	0	0.027	0.015	20.658	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.797	0.889	22.114	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	41	VAL	0	-0.042	-0.018	20.238	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	42	HIS	1	0.826	0.889	19.879	0.047	0.047	0.000	0.000	0.000	0.000
36	A	43	ILE	0	0.027	0.012	15.561	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	44	THR	0	0.004	0.008	18.086	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	45	SER	0	-0.011	-0.016	17.749	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	46	LEU	0	-0.007	0.017	12.651	0.092	0.092	0.000	0.000	0.000	0.000
40	A	47	LEU	0	0.003	-0.013	16.504	-0.086	-0.086	0.000	0.000	0.000	0.000
41	A	48	PRO	0	-0.003	0.005	12.875	0.064	0.064	0.000	0.000	0.000	0.000
42	A	49	THR	0	-0.041	-0.013	15.326	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	50	PRO	0	-0.012	-0.018	16.950	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.898	-0.949	18.845	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	52	ASP	-1	-0.846	-0.905	13.377	0.006	0.006	0.000	0.000	0.000	0.000
46	A	53	ASN	0	0.023	0.017	14.361	0.151	0.151	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.007	0.018	12.797	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.791	-0.878	16.192	0.024	0.024	0.000	0.000	0.000	0.000
49	A	56	ILE	0	-0.008	-0.006	15.781	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	57	VAL	0	0.000	0.013	18.658	0.011	0.011	0.000	0.000	0.000	0.000
51	A	58	LEU	0	0.008	0.003	20.066	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	59	HIS	0	-0.021	-0.029	21.985	0.002	0.002	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.791	0.864	24.118	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	61	TRP	0	0.038	0.035	26.785	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	62	GLU	-1	-0.810	-0.919	30.100	0.063	0.063	0.000	0.000	0.000	0.000
56	A	63	ASN	0	-0.030	-0.008	32.520	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	64	ASN	0	-0.033	-0.028	35.892	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	65	SER	0	-0.018	0.007	34.950	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	160	CYS	0	-0.046	0.006	24.809	0.006	0.006	0.000	0.000	0.000	0.000
60	A	67	VAL	0	-0.023	-0.015	29.404	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.815	-0.891	25.471	-0.071	-0.071	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.771	0.860	25.104	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	70	LYS	1	0.849	0.913	23.694	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	71	VAL	0	-0.024	-0.018	20.509	0.009	0.009	0.000	0.000	0.000	0.000
65	A	72	LEU	0	-0.002	0.000	20.304	0.003	0.003	0.000	0.000	0.000	0.000
66	A	73	GLY	0	0.034	0.006	17.734	0.025	0.025	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.839	-0.878	17.889	0.276	0.276	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.855	0.889	14.556	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	76	THR	0	-0.063	-0.041	13.744	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.943	-0.976	14.658	0.475	0.475	0.000	0.000	0.000	0.000
71	A	78	ASN	0	-0.022	-0.003	9.296	0.312	0.312	0.000	0.000	0.000	0.000
72	A	79	PRO	0	0.063	0.028	7.698	0.094	0.094	0.000	0.000	0.000	0.000
73	A	80	LYS	1	0.842	0.911	1.823	-34.775	-36.669	10.444	-4.523	-4.026	0.064
74	A	81	LYS	1	0.777	0.883	8.072	-1.405	-1.405	0.000	0.000	0.000	0.000
75	A	82	PHE	0	0.001	0.017	10.620	-0.203	-0.203	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.811	0.897	14.993	-0.295	-0.295	0.000	0.000	0.000	0.000
77	A	84	ILE	0	-0.012	-0.014	17.759	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	85	ASN	0	-0.047	-0.035	20.596	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	86	TYR	0	0.047	0.035	22.396	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	87	THR	0	-0.049	-0.022	24.124	0.015	0.015	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.028	0.006	24.117	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	89	ALA	0	-0.022	0.011	20.151	0.023	0.023	0.000	0.000	0.000	0.000
83	A	90	ASN	0	0.014	-0.011	21.207	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.778	-0.876	15.367	0.946	0.946	0.000	0.000	0.000	0.000
85	A	92	ALA	0	0.013	0.005	14.596	-0.072	-0.072	0.000	0.000	0.000	0.000
86	A	93	THR	0	-0.011	-0.031	9.104	0.134	0.134	0.000	0.000	0.000	0.000
87	A	94	LEU	0	0.002	0.005	7.560	-0.299	-0.299	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.003	-0.001	6.092	1.692	1.692	0.000	0.000	0.000	0.000
89	A	96	ASP	-1	-0.845	-0.927	1.767	-12.015	-15.646	10.699	-3.767	-3.302	-0.052
90	A	97	THR	0	-0.050	-0.039	2.346	0.942	2.168	0.329	-0.571	-0.984	0.003
91	A	98	ASP	-1	-0.750	-0.852	2.499	-12.069	-10.938	1.267	-0.997	-1.402	-0.012
92	A	99	TYR	0	-0.045	-0.034	4.215	0.293	0.639	0.000	-0.031	-0.315	0.000
93	A	100	ASP	-1	-0.912	-0.956	7.603	-1.102	-1.102	0.000	0.000	0.000	0.000
94	A	101	ASN	0	-0.087	-0.059	9.209	0.628	0.628	0.000	0.000	0.000	0.000
95	A	102	PHE	0	-0.017	-0.019	4.896	0.520	0.520	0.000	0.000	0.000	0.000
96	A	103	LEU	0	0.021	0.027	7.186	-0.522	-0.522	0.000	0.000	0.000	0.000
97	A	104	PHE	0	-0.056	-0.010	7.055	0.194	0.194	0.000	0.000	0.000	0.000
98	A	105	LEU	0	0.018	0.005	8.348	0.552	0.552	0.000	0.000	0.000	0.000
99	A	106	CYS	0	-0.069	-0.037	11.127	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	107	LEU	0	0.036	0.011	13.745	0.051	0.051	0.000	0.000	0.000	0.000
101	A	108	GLN	0	0.003	-0.007	13.538	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.673	-0.782	18.520	0.332	0.332	0.000	0.000	0.000	0.000
103	A	110	THR	0	-0.067	-0.044	18.747	0.044	0.044	0.000	0.000	0.000	0.000
104	A	111	THR	0	-0.100	-0.060	21.492	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.022	-0.036	24.377	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	113	PRO	0	-0.043	-0.022	24.255	0.030	0.030	0.000	0.000	0.000	0.000
107	A	114	ILE	0	-0.044	-0.033	23.303	0.020	0.020	0.000	0.000	0.000	0.000
108	A	115	GLN	0	-0.015	-0.002	16.450	0.072	0.072	0.000	0.000	0.000	0.000
109	A	116	SER	0	0.013	0.012	20.586	0.021	0.021	0.000	0.000	0.000	0.000
110	A	117	MET	0	-0.024	-0.013	15.697	0.075	0.075	0.000	0.000	0.000	0.000
111	A	118	MET	0	-0.049	0.013	18.067	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.036	-0.020	13.497	-0.122	-0.122	0.000	0.000	0.000	0.000
113	A	121	TYR	0	0.054	0.029	11.846	0.071	0.071	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.018	-0.012	11.766	0.016	0.016	0.000	0.000	0.000	0.000
115	A	123	ALA	0	0.049	0.018	11.511	-0.205	-0.205	0.000	0.000	0.000	0.000
116	A	124	ARG	1	0.824	0.893	11.621	1.073	1.073	0.000	0.000	0.000	0.000
117	A	125	VAL	0	-0.050	-0.026	14.484	0.103	0.103	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.019	-0.022	17.066	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	127	VAL	0	0.004	0.001	17.211	0.034	0.034	0.000	0.000	0.000	0.000
120	A	128	GLU	-1	-0.892	-0.933	16.969	-0.389	-0.389	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.826	-0.914	14.299	-0.839	-0.839	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.900	-0.957	15.620	-0.340	-0.340	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-0.999	-0.988	11.374	-0.956	-0.956	0.000	0.000	0.000	0.000
124	A	132	ILE	0	0.019	0.006	9.639	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	133	MET	0	0.003	0.018	11.622	0.111	0.111	0.000	0.000	0.000	0.000
126	A	134	GLN	0	-0.041	-0.038	14.283	0.162	0.162	0.000	0.000	0.000	0.000
127	A	135	GLY	0	0.014	0.002	10.200	0.128	0.128	0.000	0.000	0.000	0.000
128	A	136	PHE	0	-0.018	-0.007	10.459	0.202	0.202	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.003	-0.009	11.582	0.193	0.193	0.000	0.000	0.000	0.000
130	A	138	ARG	1	0.906	0.962	11.181	0.090	0.090	0.000	0.000	0.000	0.000
131	A	139	ALA	0	0.004	0.006	9.004	0.163	0.163	0.000	0.000	0.000	0.000
132	A	140	PHE	0	0.032	0.013	10.604	0.229	0.229	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.859	0.938	13.804	-0.126	-0.126	0.000	0.000	0.000	0.000
134	A	142	PRO	0	-0.010	0.007	12.748	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	143	LEU	0	0.015	-0.006	15.440	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	144	PRO	0	0.040	0.037	15.169	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	145	ARG	1	0.870	0.943	18.220	-0.499	-0.499	0.000	0.000	0.000	0.000
138	A	146	HIS	0	0.026	0.003	20.745	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.015	-0.012	22.212	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	148	TRP	0	-0.007	-0.006	16.407	0.023	0.023	0.000	0.000	0.000	0.000
141	A	149	TYR	0	-0.043	-0.015	21.741	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	150	LEU	0	0.002	-0.008	17.776	0.026	0.026	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.026	-0.019	20.433	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.804	-0.902	20.547	-0.185	-0.185	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.035	-0.009	19.986	0.018	0.018	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.872	0.928	22.895	0.121	0.121	0.000	0.000	0.000	0.000
147	A	155	GLN	0	0.002	-0.020	23.052	0.040	0.040	0.000	0.000	0.000	0.000
148	A	156	MET	0	-0.047	-0.023	25.733	0.006	0.006	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.934	-0.945	27.547	-0.068	-0.068	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.779	-0.875	25.293	0.000	0.000	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.043	-0.030	27.875	-0.008	-0.008	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLN)