FMO DATABASE

FMODB ID: 2J6RR

Calculation Name: 1U0O-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U0O

Chain ID: B

ChEMBL ID:

UniProt ID: P22029

Base Structure: X-ray

Registration Date: 2023-09-20

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1129399.932666
FMO2-HF: Nuclear repulsion	1074890.181299
FMO2-HF: Total energy	-54509.751367
FMO2-MP2: Total energy	-54663.122971

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:201:ASP)

Summations of interaction energy for fragment #1(B:201:ASP)

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.
133.089	135.797	0.276	-1.184	-1.799	0.003

Interaction energy analysis for fragmet #1(B:201:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.984 / q_NPA : -1.013

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

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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	203	PRO	0	0.028	0.025	3.244	8.821	11.382	0.278	-1.173	-1.666	0.003
4	B	204	PRO	0	0.027	-0.001	5.526	0.363	0.471	-0.001	-0.004	-0.103	0.000
5	B	205	ASP	-1	-0.954	-0.976	7.047	23.274	23.274	0.000	0.000	0.000	0.000
6	B	206	TRP	0	-0.010	-0.015	6.953	-4.296	-4.296	0.000	0.000	0.000	0.000
7	B	207	SER	0	-0.051	-0.016	6.726	4.589	4.589	0.000	0.000	0.000	0.000
8	B	208	SER	0	0.039	-0.012	4.676	-5.208	-5.169	-0.001	-0.007	-0.030	0.000
9	B	209	TYR	0	0.003	-0.004	6.797	-3.179	-3.179	0.000	0.000	0.000	0.000
10	B	210	GLU	-1	-0.977	-0.983	9.376	20.186	20.186	0.000	0.000	0.000	0.000
11	B	211	GLY	0	-0.036	-0.013	7.253	-1.386	-1.386	0.000	0.000	0.000	0.000
12	B	212	HIS	0	0.023	0.019	6.838	4.377	4.377	0.000	0.000	0.000	0.000
13	B	214	TYR	0	-0.009	-0.006	7.656	-2.821	-2.821	0.000	0.000	0.000	0.000
14	B	215	ARG	1	0.977	0.980	10.555	-21.901	-21.901	0.000	0.000	0.000	0.000
15	B	216	PHE	0	-0.007	0.005	13.272	-1.759	-1.759	0.000	0.000	0.000	0.000
16	B	217	PHE	0	0.038	0.012	14.720	0.405	0.405	0.000	0.000	0.000	0.000
17	B	218	LYS	1	0.899	0.938	18.793	-15.007	-15.007	0.000	0.000	0.000	0.000
18	B	219	GLU	-1	-0.876	-0.921	20.956	14.009	14.009	0.000	0.000	0.000	0.000
19	B	220	TRP	0	-0.045	-0.032	23.517	0.045	0.045	0.000	0.000	0.000	0.000
20	B	221	MET	0	0.007	0.028	23.224	-0.392	-0.392	0.000	0.000	0.000	0.000
21	B	222	HIS	0	0.041	0.024	27.637	0.121	0.121	0.000	0.000	0.000	0.000
22	B	223	TRP	0	0.037	-0.005	24.189	0.235	0.235	0.000	0.000	0.000	0.000
23	B	224	ASP	-1	-0.815	-0.907	25.347	11.101	11.101	0.000	0.000	0.000	0.000
24	B	225	ASP	-1	-0.837	-0.937	25.068	11.636	11.636	0.000	0.000	0.000	0.000
25	B	226	ALA	0	-0.095	-0.047	22.909	0.621	0.621	0.000	0.000	0.000	0.000
26	B	227	GLU	-1	-0.789	-0.906	20.401	15.741	15.741	0.000	0.000	0.000	0.000
27	B	228	GLU	-1	-0.927	-0.961	20.246	12.850	12.850	0.000	0.000	0.000	0.000
28	B	229	PHE	0	0.054	0.048	17.745	0.680	0.680	0.000	0.000	0.000	0.000
29	B	230	CYS	0	-0.067	-0.003	14.343	0.171	0.171	0.000	0.000	0.000	0.000
30	B	231	THR	0	-0.116	-0.077	15.577	0.980	0.980	0.000	0.000	0.000	0.000
31	B	232	GLU	-1	-0.964	-0.977	16.322	14.382	14.382	0.000	0.000	0.000	0.000
32	B	233	GLN	0	-0.116	-0.034	13.751	1.284	1.284	0.000	0.000	0.000	0.000
33	B	234	GLN	0	-0.019	-0.019	7.385	0.773	0.773	0.000	0.000	0.000	0.000
34	B	235	THR	0	0.056	0.017	11.092	-0.886	-0.886	0.000	0.000	0.000	0.000
35	B	236	GLY	0	-0.060	-0.039	11.397	1.332	1.332	0.000	0.000	0.000	0.000
36	B	237	ALA	0	-0.005	-0.004	12.463	0.162	0.162	0.000	0.000	0.000	0.000
37	B	238	HIS	1	0.812	0.895	13.852	-17.551	-17.551	0.000	0.000	0.000	0.000
38	B	239	LEU	0	0.035	0.015	16.408	1.074	1.074	0.000	0.000	0.000	0.000
39	B	240	VAL	0	-0.055	-0.022	15.393	0.069	0.069	0.000	0.000	0.000	0.000
40	B	241	SER	0	-0.040	-0.014	16.711	-1.398	-1.398	0.000	0.000	0.000	0.000
41	B	242	PHE	0	-0.065	-0.032	17.294	0.354	0.354	0.000	0.000	0.000	0.000
42	B	243	GLN	0	0.026	0.014	17.146	-1.538	-1.538	0.000	0.000	0.000	0.000
43	B	244	SER	0	0.011	0.004	18.444	-0.694	-0.694	0.000	0.000	0.000	0.000
44	B	245	LYS	1	0.896	0.935	20.137	-12.219	-12.219	0.000	0.000	0.000	0.000
45	B	246	GLU	-1	-0.893	-0.949	17.743	14.604	14.604	0.000	0.000	0.000	0.000
46	B	247	GLU	-1	-0.753	-0.852	14.787	19.083	19.083	0.000	0.000	0.000	0.000
47	B	248	ALA	0	-0.005	-0.005	16.690	0.499	0.499	0.000	0.000	0.000	0.000
48	B	249	ASP	-1	-0.925	-0.982	19.057	14.425	14.425	0.000	0.000	0.000	0.000
49	B	250	PHE	0	-0.048	-0.018	10.259	-0.208	-0.208	0.000	0.000	0.000	0.000
50	B	251	VAL	0	0.037	0.020	14.860	0.775	0.775	0.000	0.000	0.000	0.000
51	B	252	ARG	1	0.872	0.937	16.525	-14.506	-14.506	0.000	0.000	0.000	0.000
52	B	253	SER	0	-0.112	-0.054	15.403	-0.296	-0.296	0.000	0.000	0.000	0.000
53	B	254	LEU	0	0.043	0.031	12.366	-0.037	-0.037	0.000	0.000	0.000	0.000
54	B	255	THR	0	-0.052	-0.016	16.259	-0.491	-0.491	0.000	0.000	0.000	0.000
55	B	256	SER	0	-0.020	-0.013	19.876	-0.552	-0.552	0.000	0.000	0.000	0.000
56	B	257	GLU	-1	-0.966	-0.976	19.884	14.289	14.289	0.000	0.000	0.000	0.000
57	B	258	MET	0	-0.035	0.001	22.512	-0.170	-0.170	0.000	0.000	0.000	0.000
58	B	259	LEU	0	0.008	-0.001	24.701	-0.247	-0.247	0.000	0.000	0.000	0.000
59	B	260	LYS	1	0.930	0.960	26.749	-11.582	-11.582	0.000	0.000	0.000	0.000
60	B	261	GLY	0	-0.041	-0.065	29.491	-0.395	-0.395	0.000	0.000	0.000	0.000
61	B	262	ASP	-1	-0.872	-0.914	28.025	10.663	10.663	0.000	0.000	0.000	0.000
62	B	263	VAL	0	-0.070	-0.067	26.777	-0.030	-0.030	0.000	0.000	0.000	0.000
63	B	264	VAL	0	0.026	0.012	21.509	-0.099	-0.099	0.000	0.000	0.000	0.000
64	B	265	TRP	0	-0.007	-0.002	23.324	-0.321	-0.321	0.000	0.000	0.000	0.000
65	B	266	ILE	0	0.003	-0.004	21.120	0.688	0.688	0.000	0.000	0.000	0.000
66	B	267	GLY	0	0.055	0.028	20.727	-0.574	-0.574	0.000	0.000	0.000	0.000
67	B	268	LEU	0	-0.115	-0.061	21.845	-0.301	-0.301	0.000	0.000	0.000	0.000
68	B	269	SER	0	0.032	-0.014	25.526	-0.176	-0.176	0.000	0.000	0.000	0.000
69	B	270	ASP	-1	-0.769	-0.890	28.448	9.033	9.033	0.000	0.000	0.000	0.000
70	B	271	VAL	0	-0.043	-0.031	30.217	-0.047	-0.047	0.000	0.000	0.000	0.000
71	B	272	TRP	0	-0.046	-0.038	32.759	-0.139	-0.139	0.000	0.000	0.000	0.000
72	B	273	ASN	0	-0.017	-0.026	35.739	-0.447	-0.447	0.000	0.000	0.000	0.000
73	B	274	LYS	1	0.883	0.955	28.804	-10.504	-10.504	0.000	0.000	0.000	0.000
74	B	275	CYS	0	-0.106	-0.027	35.250	0.007	0.007	0.000	0.000	0.000	0.000
75	B	276	ARG	1	0.976	0.996	37.794	-7.965	-7.965	0.000	0.000	0.000	0.000
76	B	277	PHE	0	-0.006	-0.014	40.409	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	278	GLU	-1	-0.942	-0.983	44.132	6.606	6.606	0.000	0.000	0.000	0.000
78	B	279	TRP	0	-0.006	0.024	47.734	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	280	THR	0	0.014	-0.007	50.961	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	281	ASP	-1	-0.975	-0.992	53.221	5.678	5.678	0.000	0.000	0.000	0.000
81	B	282	GLY	0	-0.018	-0.011	52.853	-0.081	-0.081	0.000	0.000	0.000	0.000
82	B	283	MET	0	-0.078	-0.023	52.519	-0.052	-0.052	0.000	0.000	0.000	0.000
83	B	284	GLU	-1	-0.953	-0.985	52.011	5.999	5.999	0.000	0.000	0.000	0.000
84	B	285	PHE	0	-0.065	-0.050	45.339	-0.029	-0.029	0.000	0.000	0.000	0.000
85	B	286	ASP	-1	-0.854	-0.915	46.609	6.799	6.799	0.000	0.000	0.000	0.000
86	B	287	TYR	0	-0.003	-0.002	42.082	0.091	0.091	0.000	0.000	0.000	0.000
87	B	288	ASP	-1	-0.899	-0.921	42.633	7.356	7.356	0.000	0.000	0.000	0.000
88	B	289	ASP	-1	-0.973	-0.994	44.261	6.432	6.432	0.000	0.000	0.000	0.000
89	B	290	TYR	0	-0.119	-0.109	43.802	-0.077	-0.077	0.000	0.000	0.000	0.000
90	B	291	TYR	0	-0.001	0.003	36.989	0.125	0.125	0.000	0.000	0.000	0.000
91	B	292	LEU	0	-0.023	-0.024	37.338	0.214	0.214	0.000	0.000	0.000	0.000
92	B	293	ILE	0	-0.038	0.025	41.006	-0.068	-0.068	0.000	0.000	0.000	0.000
93	B	294	ALA	0	-0.027	0.001	39.049	-0.092	-0.092	0.000	0.000	0.000	0.000
94	B	295	GLU	-1	-0.918	-0.965	38.005	8.163	8.163	0.000	0.000	0.000	0.000
95	B	296	TYR	0	-0.006	-0.003	30.137	0.096	0.096	0.000	0.000	0.000	0.000
96	B	297	GLU	-1	-0.857	-0.960	33.501	8.942	8.942	0.000	0.000	0.000	0.000
97	B	298	CYS	0	-0.084	-0.008	28.005	0.331	0.331	0.000	0.000	0.000	0.000
98	B	299	VAL	0	0.008	0.008	26.439	-0.256	-0.256	0.000	0.000	0.000	0.000
99	B	300	ALA	0	0.004	0.007	25.938	0.435	0.435	0.000	0.000	0.000	0.000
100	B	301	SER	0	0.022	0.019	23.383	-0.528	-0.528	0.000	0.000	0.000	0.000
101	B	302	LYS	1	0.928	1.013	25.536	-10.190	-10.190	0.000	0.000	0.000	0.000
102	B	303	PRO	0	0.078	0.038	22.298	-0.322	-0.322	0.000	0.000	0.000	0.000
103	B	304	THR	0	-0.069	-0.039	24.097	-0.255	-0.255	0.000	0.000	0.000	0.000
104	B	305	ASN	0	-0.035	-0.040	26.681	0.193	0.193	0.000	0.000	0.000	0.000
105	B	306	ASN	0	0.073	0.041	23.372	-0.026	-0.026	0.000	0.000	0.000	0.000
106	B	307	LYS	1	0.904	0.961	26.006	-9.771	-9.771	0.000	0.000	0.000	0.000
107	B	308	TRP	0	0.010	-0.004	23.425	-0.059	-0.059	0.000	0.000	0.000	0.000
108	B	309	TRP	0	-0.070	-0.037	28.583	-0.622	-0.622	0.000	0.000	0.000	0.000
109	B	310	ILE	0	0.032	0.030	30.107	0.367	0.367	0.000	0.000	0.000	0.000
110	B	311	ILE	0	-0.068	-0.036	29.708	-0.315	-0.315	0.000	0.000	0.000	0.000
111	B	312	PRO	0	0.057	0.043	32.815	0.208	0.208	0.000	0.000	0.000	0.000
112	B	314	THR	0	0.031	0.020	30.988	0.274	0.274	0.000	0.000	0.000	0.000
113	B	315	ARG	1	0.888	0.945	31.682	-9.193	-9.193	0.000	0.000	0.000	0.000
114	B	316	PHE	0	0.020	0.012	29.556	0.256	0.256	0.000	0.000	0.000	0.000
115	B	317	LYS	1	0.828	0.934	26.411	-10.933	-10.933	0.000	0.000	0.000	0.000
116	B	318	ASN	0	0.001	0.009	22.764	0.129	0.129	0.000	0.000	0.000	0.000
117	B	319	PHE	0	0.030	-0.018	19.209	-0.402	-0.402	0.000	0.000	0.000	0.000
118	B	320	VAL	0	0.006	0.004	15.265	0.519	0.519	0.000	0.000	0.000	0.000
119	B	322	GLU	-1	-0.797	-0.925	11.865	21.668	21.668	0.000	0.000	0.000	0.000
120	B	323	PHE	0	0.003	0.005	6.118	-0.908	-0.908	0.000	0.000	0.000	0.000
121	B	324	GLN	0	0.065	0.044	7.581	0.258	0.258	0.000	0.000	0.000	0.000
122	B	325	ALA	0	-0.071	-0.015	6.584	1.772	1.772	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:201:ASP)