FMO DATABASE

FMODB ID: 6N97Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1129710.104254
FMO2-HF: Nuclear repulsion	1075199.178463
FMO2-HF: Total energy	-54510.925791
FMO2-MP2: Total energy	-54664.247601

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.
124.716	127.713	-0.004	-1.453	-1.538	0.008

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 : -0.925 / q_NPA : -0.971

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	0.017	0.017	3.814	4.042	6.939	-0.003	-1.435	-1.458	0.008
4	B	204	PRO	0	0.019	-0.002	6.462	1.427	1.427	0.000	0.000	0.000	0.000
5	B	205	ASP	-1	-0.893	-0.928	7.799	22.469	22.469	0.000	0.000	0.000	0.000
6	B	206	TRP	0	0.002	-0.011	6.907	-4.030	-4.030	0.000	0.000	0.000	0.000
7	B	207	SER	0	-0.036	-0.007	6.527	5.865	5.865	0.000	0.000	0.000	0.000
8	B	208	SER	0	0.034	-0.010	4.494	-6.262	-6.162	-0.001	-0.018	-0.080	0.000
9	B	209	TYR	0	-0.054	-0.061	6.592	-3.281	-3.281	0.000	0.000	0.000	0.000
10	B	210	GLU	-1	-0.923	-0.932	9.342	20.007	20.007	0.000	0.000	0.000	0.000
11	B	211	GLY	0	-0.031	-0.009	7.179	-1.491	-1.491	0.000	0.000	0.000	0.000
12	B	212	HIS	0	0.009	0.016	6.352	3.540	3.540	0.000	0.000	0.000	0.000
13	B	214	TYR	0	-0.015	-0.046	7.628	-3.031	-3.031	0.000	0.000	0.000	0.000
14	B	215	ARG	1	0.879	0.923	10.270	-21.231	-21.231	0.000	0.000	0.000	0.000
15	B	216	PHE	0	-0.017	-0.005	12.934	-1.834	-1.834	0.000	0.000	0.000	0.000
16	B	217	PHE	0	0.049	0.018	14.995	0.407	0.407	0.000	0.000	0.000	0.000
17	B	218	LYS	1	0.854	0.919	18.671	-14.836	-14.836	0.000	0.000	0.000	0.000
18	B	219	GLU	-1	-0.866	-0.921	21.208	13.429	13.429	0.000	0.000	0.000	0.000
19	B	220	TRP	0	-0.068	-0.043	23.646	0.062	0.062	0.000	0.000	0.000	0.000
20	B	221	MET	0	-0.021	0.021	23.236	-0.347	-0.347	0.000	0.000	0.000	0.000
21	B	222	HIS	0	0.023	0.021	27.611	0.088	0.088	0.000	0.000	0.000	0.000
22	B	223	TRP	0	0.052	-0.005	23.317	0.242	0.242	0.000	0.000	0.000	0.000
23	B	224	ASP	-1	-0.783	-0.877	24.845	10.867	10.867	0.000	0.000	0.000	0.000
24	B	225	ASP	-1	-0.831	-0.931	24.691	11.375	11.375	0.000	0.000	0.000	0.000
25	B	226	ALA	0	-0.080	-0.046	22.633	0.580	0.580	0.000	0.000	0.000	0.000
26	B	227	GLU	-1	-0.764	-0.884	20.007	15.370	15.370	0.000	0.000	0.000	0.000
27	B	228	GLU	-1	-0.934	-0.968	19.840	12.417	12.417	0.000	0.000	0.000	0.000
28	B	229	PHE	0	0.056	0.020	18.000	0.621	0.621	0.000	0.000	0.000	0.000
29	B	230	CYS	0	-0.072	0.007	14.274	0.087	0.087	0.000	0.000	0.000	0.000
30	B	231	THR	0	-0.091	-0.048	15.356	0.893	0.893	0.000	0.000	0.000	0.000
31	B	232	GLU	-1	-0.990	-0.980	16.251	13.926	13.926	0.000	0.000	0.000	0.000
32	B	233	GLN	0	-0.105	-0.036	13.716	1.096	1.096	0.000	0.000	0.000	0.000
33	B	234	GLN	0	-0.035	-0.025	7.708	1.120	1.120	0.000	0.000	0.000	0.000
34	B	235	THR	0	0.044	0.008	11.661	-0.276	-0.276	0.000	0.000	0.000	0.000
35	B	236	GLY	0	-0.035	-0.025	11.115	1.147	1.147	0.000	0.000	0.000	0.000
36	B	237	ALA	0	-0.026	-0.010	11.943	0.185	0.185	0.000	0.000	0.000	0.000
37	B	238	HIS	1	0.828	0.897	13.327	-17.071	-17.071	0.000	0.000	0.000	0.000
38	B	239	LEU	0	0.019	0.004	15.898	1.024	1.024	0.000	0.000	0.000	0.000
39	B	240	VAL	0	-0.065	-0.028	15.313	0.082	0.082	0.000	0.000	0.000	0.000
40	B	241	SER	0	-0.043	-0.019	16.319	-1.477	-1.477	0.000	0.000	0.000	0.000
41	B	242	PHE	0	-0.066	-0.040	17.250	0.437	0.437	0.000	0.000	0.000	0.000
42	B	243	GLN	0	0.011	0.012	17.076	-1.558	-1.558	0.000	0.000	0.000	0.000
43	B	244	SER	0	0.019	0.013	18.429	-0.727	-0.727	0.000	0.000	0.000	0.000
44	B	245	LYS	1	0.836	0.895	20.107	-13.149	-13.149	0.000	0.000	0.000	0.000
45	B	246	GLU	-1	-0.904	-0.964	17.854	14.546	14.546	0.000	0.000	0.000	0.000
46	B	247	GLU	-1	-0.714	-0.809	14.758	19.455	19.455	0.000	0.000	0.000	0.000
47	B	248	ALA	0	0.004	0.005	16.668	0.501	0.501	0.000	0.000	0.000	0.000
48	B	249	ASP	-1	-0.800	-0.893	18.903	14.136	14.136	0.000	0.000	0.000	0.000
49	B	250	PHE	0	-0.007	0.003	9.888	-0.197	-0.197	0.000	0.000	0.000	0.000
50	B	251	VAL	0	0.045	0.024	14.770	0.773	0.773	0.000	0.000	0.000	0.000
51	B	252	ARG	1	0.741	0.862	16.244	-14.572	-14.572	0.000	0.000	0.000	0.000
52	B	253	SER	0	-0.114	-0.062	15.272	-0.210	-0.210	0.000	0.000	0.000	0.000
53	B	254	LEU	0	0.027	0.025	12.095	0.076	0.076	0.000	0.000	0.000	0.000
54	B	255	THR	0	-0.056	-0.012	15.971	-0.511	-0.511	0.000	0.000	0.000	0.000
55	B	256	SER	0	-0.005	-0.025	19.572	-0.568	-0.568	0.000	0.000	0.000	0.000
56	B	257	GLU	-1	-0.922	-0.943	19.580	14.240	14.240	0.000	0.000	0.000	0.000
57	B	258	MET	0	-0.005	0.017	22.367	-0.277	-0.277	0.000	0.000	0.000	0.000
58	B	259	LEU	0	0.025	0.000	24.476	-0.203	-0.203	0.000	0.000	0.000	0.000
59	B	260	LYS	1	0.900	0.942	25.774	-11.883	-11.883	0.000	0.000	0.000	0.000
60	B	261	GLY	0	0.026	-0.003	29.178	-0.384	-0.384	0.000	0.000	0.000	0.000
61	B	262	ASP	-1	-0.848	-0.895	27.462	10.729	10.729	0.000	0.000	0.000	0.000
62	B	263	VAL	0	-0.073	-0.059	26.519	-0.035	-0.035	0.000	0.000	0.000	0.000
63	B	264	VAL	0	0.038	0.022	21.140	-0.092	-0.092	0.000	0.000	0.000	0.000
64	B	265	TRP	0	-0.008	0.002	23.384	-0.264	-0.264	0.000	0.000	0.000	0.000
65	B	266	ILE	0	-0.020	-0.016	21.103	0.678	0.678	0.000	0.000	0.000	0.000
66	B	267	GLY	0	0.046	0.032	20.506	-0.564	-0.564	0.000	0.000	0.000	0.000
67	B	268	LEU	0	-0.083	-0.046	21.405	-0.267	-0.267	0.000	0.000	0.000	0.000
68	B	269	SER	0	0.044	-0.001	25.039	-0.198	-0.198	0.000	0.000	0.000	0.000
69	B	270	ASP	-1	-0.790	-0.894	27.839	8.970	8.970	0.000	0.000	0.000	0.000
70	B	271	VAL	0	-0.025	-0.018	29.688	-0.044	-0.044	0.000	0.000	0.000	0.000
71	B	272	TRP	0	-0.065	-0.058	32.190	-0.124	-0.124	0.000	0.000	0.000	0.000
72	B	273	ASN	0	-0.008	-0.011	35.014	-0.441	-0.441	0.000	0.000	0.000	0.000
73	B	274	LYS	1	0.863	0.931	28.195	-10.205	-10.205	0.000	0.000	0.000	0.000
74	B	275	CYS	0	-0.115	-0.037	34.348	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	276	ARG	1	0.969	0.991	36.772	-7.946	-7.946	0.000	0.000	0.000	0.000
76	B	277	PHE	0	-0.001	-0.010	39.457	-0.012	-0.012	0.000	0.000	0.000	0.000
77	B	278	GLU	-1	-0.935	-0.978	43.344	6.636	6.636	0.000	0.000	0.000	0.000
78	B	279	TRP	0	-0.023	0.010	46.960	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	280	THR	0	0.016	-0.006	50.256	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	281	ASP	-1	-0.978	-0.994	52.619	5.663	5.663	0.000	0.000	0.000	0.000
81	B	282	GLY	0	-0.017	-0.011	52.038	-0.081	-0.081	0.000	0.000	0.000	0.000
82	B	283	MET	0	-0.078	-0.022	51.885	-0.062	-0.062	0.000	0.000	0.000	0.000
83	B	284	GLU	-1	-0.946	-0.980	51.030	5.928	5.928	0.000	0.000	0.000	0.000
84	B	285	PHE	0	-0.065	-0.049	44.216	-0.028	-0.028	0.000	0.000	0.000	0.000
85	B	286	ASP	-1	-0.855	-0.918	45.430	6.723	6.723	0.000	0.000	0.000	0.000
86	B	287	TYR	0	0.017	0.006	40.794	0.102	0.102	0.000	0.000	0.000	0.000
87	B	288	ASP	-1	-0.898	-0.929	41.650	7.316	7.316	0.000	0.000	0.000	0.000
88	B	289	ASP	-1	-1.010	-1.005	43.508	6.332	6.332	0.000	0.000	0.000	0.000
89	B	290	TYR	0	-0.128	-0.083	43.033	-0.070	-0.070	0.000	0.000	0.000	0.000
90	B	291	TYR	0	0.005	0.005	36.620	0.122	0.122	0.000	0.000	0.000	0.000
91	B	292	LEU	0	-0.019	-0.019	36.670	0.214	0.214	0.000	0.000	0.000	0.000
92	B	293	ILE	0	-0.044	0.000	40.295	-0.070	-0.070	0.000	0.000	0.000	0.000
93	B	294	ALA	0	-0.022	-0.001	38.494	-0.085	-0.085	0.000	0.000	0.000	0.000
94	B	295	GLU	-1	-0.875	-0.946	37.619	8.224	8.224	0.000	0.000	0.000	0.000
95	B	296	TYR	0	-0.054	-0.043	29.658	0.061	0.061	0.000	0.000	0.000	0.000
96	B	297	GLU	-1	-0.845	-0.938	33.217	8.858	8.858	0.000	0.000	0.000	0.000
97	B	298	CYS	0	-0.088	-0.019	27.701	0.350	0.350	0.000	0.000	0.000	0.000
98	B	299	VAL	0	0.006	0.000	26.315	-0.239	-0.239	0.000	0.000	0.000	0.000
99	B	300	ALA	0	0.011	0.012	25.891	0.428	0.428	0.000	0.000	0.000	0.000
100	B	301	SER	0	0.025	0.019	23.377	-0.537	-0.537	0.000	0.000	0.000	0.000
101	B	302	LYS	1	0.831	0.944	25.519	-10.567	-10.567	0.000	0.000	0.000	0.000
102	B	303	PRO	0	0.071	0.032	21.852	-0.272	-0.272	0.000	0.000	0.000	0.000
103	B	304	THR	0	-0.043	-0.023	23.698	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	305	ASN	0	-0.017	-0.034	26.298	0.211	0.211	0.000	0.000	0.000	0.000
105	B	306	ASN	0	0.050	0.028	23.681	-0.079	-0.079	0.000	0.000	0.000	0.000
106	B	307	LYS	1	0.936	0.979	25.920	-9.703	-9.703	0.000	0.000	0.000	0.000
107	B	308	TRP	0	-0.006	-0.015	23.432	-0.049	-0.049	0.000	0.000	0.000	0.000
108	B	309	TRP	0	-0.067	-0.040	28.558	-0.620	-0.620	0.000	0.000	0.000	0.000
109	B	310	ILE	0	0.030	0.034	30.080	0.355	0.355	0.000	0.000	0.000	0.000
110	B	311	ILE	0	-0.070	-0.032	29.797	-0.301	-0.301	0.000	0.000	0.000	0.000
111	B	312	PRO	0	0.080	0.048	32.657	0.180	0.180	0.000	0.000	0.000	0.000
112	B	314	THR	0	0.031	0.019	30.685	0.264	0.264	0.000	0.000	0.000	0.000
113	B	315	ARG	1	0.899	0.958	31.845	-9.056	-9.056	0.000	0.000	0.000	0.000
114	B	316	PHE	0	0.018	0.006	29.550	0.244	0.244	0.000	0.000	0.000	0.000
115	B	317	LYS	1	0.802	0.900	26.447	-10.802	-10.802	0.000	0.000	0.000	0.000
116	B	318	ASN	0	-0.005	0.009	22.422	0.193	0.193	0.000	0.000	0.000	0.000
117	B	319	PHE	0	0.030	-0.018	18.931	-0.368	-0.368	0.000	0.000	0.000	0.000
118	B	320	VAL	0	0.008	0.002	15.275	0.531	0.531	0.000	0.000	0.000	0.000
119	B	322	GLU	-1	-0.796	-0.915	11.721	20.685	20.685	0.000	0.000	0.000	0.000
120	B	323	PHE	0	0.019	0.009	6.116	-0.932	-0.932	0.000	0.000	0.000	0.000
121	B	324	GLN	0	0.042	0.019	6.587	0.502	0.502	0.000	0.000	0.000	0.000
122	B	325	ALA	0	-0.042	0.006	5.587	1.221	1.221	0.000	0.000	0.000	0.000

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