FMO DATABASE

FMODB ID: Z63LN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1126856.572404
FMO2-HF: Nuclear repulsion	1072345.006385
FMO2-HF: Total energy	-54511.566019
FMO2-MP2: Total energy	-54664.809163

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.
121.534	124.256	-0.008	-1.429	-1.285	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 : -0.896 / q_NPA : -0.948

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	0.011	3.872	1.122	3.723	-0.007	-1.403	-1.191	0.008
4	B	204	PRO	0	0.006	-0.015	6.515	1.153	1.153	0.000	0.000	0.000	0.000
5	B	205	ASP	-1	-0.868	-0.914	8.505	22.176	22.176	0.000	0.000	0.000	0.000
6	B	206	TRP	0	-0.019	-0.006	7.121	-3.328	-3.328	0.000	0.000	0.000	0.000
7	B	207	SER	0	-0.015	-0.002	6.442	6.653	6.653	0.000	0.000	0.000	0.000
8	B	208	SER	0	0.032	-0.004	4.304	-6.076	-5.955	-0.001	-0.026	-0.094	0.000
9	B	209	TYR	0	-0.074	-0.067	6.509	-3.195	-3.195	0.000	0.000	0.000	0.000
10	B	210	GLU	-1	-0.909	-0.935	9.582	20.811	20.811	0.000	0.000	0.000	0.000
11	B	211	GLY	0	-0.008	0.007	7.035	-1.498	-1.498	0.000	0.000	0.000	0.000
12	B	212	HIS	0	-0.006	0.010	7.313	2.102	2.102	0.000	0.000	0.000	0.000
13	B	214	TYR	0	-0.031	-0.066	7.599	-3.264	-3.264	0.000	0.000	0.000	0.000
14	B	215	ARG	1	0.849	0.925	10.221	-20.622	-20.622	0.000	0.000	0.000	0.000
15	B	216	PHE	0	-0.028	-0.012	12.686	-1.906	-1.906	0.000	0.000	0.000	0.000
16	B	217	PHE	0	0.050	0.021	14.999	0.526	0.526	0.000	0.000	0.000	0.000
17	B	218	LYS	1	0.834	0.909	18.808	-14.906	-14.906	0.000	0.000	0.000	0.000
18	B	219	GLU	-1	-0.852	-0.914	21.461	13.219	13.219	0.000	0.000	0.000	0.000
19	B	220	TRP	0	-0.088	-0.045	23.856	0.019	0.019	0.000	0.000	0.000	0.000
20	B	221	MET	0	-0.014	0.023	23.779	-0.341	-0.341	0.000	0.000	0.000	0.000
21	B	222	HIS	0	0.003	0.016	27.565	0.157	0.157	0.000	0.000	0.000	0.000
22	B	223	TRP	0	0.034	-0.017	23.815	0.285	0.285	0.000	0.000	0.000	0.000
23	B	224	ASP	-1	-0.784	-0.891	25.172	10.910	10.910	0.000	0.000	0.000	0.000
24	B	225	ASP	-1	-0.854	-0.935	25.249	11.238	11.238	0.000	0.000	0.000	0.000
25	B	226	ALA	0	-0.040	-0.029	22.664	0.510	0.510	0.000	0.000	0.000	0.000
26	B	227	GLU	-1	-0.764	-0.865	20.158	15.568	15.568	0.000	0.000	0.000	0.000
27	B	228	GLU	-1	-0.942	-0.957	20.172	12.234	12.234	0.000	0.000	0.000	0.000
28	B	229	PHE	0	0.072	0.030	18.653	0.667	0.667	0.000	0.000	0.000	0.000
29	B	230	CYS	0	-0.058	0.002	14.490	0.047	0.047	0.000	0.000	0.000	0.000
30	B	231	THR	0	-0.112	-0.060	15.751	0.908	0.908	0.000	0.000	0.000	0.000
31	B	232	GLU	-1	-0.963	-0.976	16.278	13.955	13.955	0.000	0.000	0.000	0.000
32	B	233	GLN	0	-0.124	-0.053	13.901	1.146	1.146	0.000	0.000	0.000	0.000
33	B	234	GLN	0	-0.022	-0.019	7.549	0.882	0.882	0.000	0.000	0.000	0.000
34	B	235	THR	0	0.029	0.015	11.097	-0.717	-0.717	0.000	0.000	0.000	0.000
35	B	236	GLY	0	-0.007	0.002	11.362	1.100	1.100	0.000	0.000	0.000	0.000
36	B	237	ALA	0	-0.039	-0.016	12.222	0.130	0.130	0.000	0.000	0.000	0.000
37	B	238	HIS	1	0.830	0.898	13.596	-17.334	-17.334	0.000	0.000	0.000	0.000
38	B	239	LEU	0	0.023	0.000	16.185	1.171	1.171	0.000	0.000	0.000	0.000
39	B	240	VAL	0	-0.081	-0.035	15.520	0.069	0.069	0.000	0.000	0.000	0.000
40	B	241	SER	0	-0.033	-0.026	16.602	-1.461	-1.461	0.000	0.000	0.000	0.000
41	B	242	PHE	0	-0.028	-0.040	17.566	0.492	0.492	0.000	0.000	0.000	0.000
42	B	243	GLN	0	0.017	0.006	17.229	-1.592	-1.592	0.000	0.000	0.000	0.000
43	B	244	SER	0	-0.005	0.007	18.203	-0.642	-0.642	0.000	0.000	0.000	0.000
44	B	245	LYS	1	0.844	0.917	20.456	-13.595	-13.595	0.000	0.000	0.000	0.000
45	B	246	GLU	-1	-0.885	-0.965	17.945	14.619	14.619	0.000	0.000	0.000	0.000
46	B	247	GLU	-1	-0.728	-0.813	14.885	20.038	20.038	0.000	0.000	0.000	0.000
47	B	248	ALA	0	0.008	0.005	16.468	0.556	0.556	0.000	0.000	0.000	0.000
48	B	249	ASP	-1	-0.839	-0.904	19.149	14.056	14.056	0.000	0.000	0.000	0.000
49	B	250	PHE	0	0.007	0.011	9.733	-0.281	-0.281	0.000	0.000	0.000	0.000
50	B	251	VAL	0	0.045	0.029	14.593	0.489	0.489	0.000	0.000	0.000	0.000
51	B	252	ARG	1	0.743	0.845	16.088	-14.583	-14.583	0.000	0.000	0.000	0.000
52	B	253	SER	0	-0.112	-0.066	14.842	-0.149	-0.149	0.000	0.000	0.000	0.000
53	B	254	LEU	0	0.007	0.015	11.856	0.169	0.169	0.000	0.000	0.000	0.000
54	B	255	THR	0	-0.007	-0.006	15.739	-0.454	-0.454	0.000	0.000	0.000	0.000
55	B	256	SER	0	-0.012	-0.035	19.412	-0.711	-0.711	0.000	0.000	0.000	0.000
56	B	257	GLU	-1	-0.913	-0.933	19.646	13.994	13.994	0.000	0.000	0.000	0.000
57	B	258	MET	0	0.016	0.032	22.353	-0.213	-0.213	0.000	0.000	0.000	0.000
58	B	259	LEU	0	0.018	0.004	24.715	-0.225	-0.225	0.000	0.000	0.000	0.000
59	B	260	LYS	1	0.889	0.932	25.462	-12.170	-12.170	0.000	0.000	0.000	0.000
60	B	261	GLY	0	0.017	-0.004	29.380	-0.427	-0.427	0.000	0.000	0.000	0.000
61	B	262	ASP	-1	-0.836	-0.880	27.830	10.632	10.632	0.000	0.000	0.000	0.000
62	B	263	VAL	0	-0.078	-0.044	26.544	0.005	0.005	0.000	0.000	0.000	0.000
63	B	264	VAL	0	0.027	0.018	21.144	-0.056	-0.056	0.000	0.000	0.000	0.000
64	B	265	TRP	0	-0.017	-0.011	23.676	-0.120	-0.120	0.000	0.000	0.000	0.000
65	B	266	ILE	0	-0.011	-0.007	21.104	0.687	0.687	0.000	0.000	0.000	0.000
66	B	267	GLY	0	0.053	0.041	20.974	-0.579	-0.579	0.000	0.000	0.000	0.000
67	B	268	LEU	0	-0.085	-0.049	21.861	-0.254	-0.254	0.000	0.000	0.000	0.000
68	B	269	SER	0	0.044	0.000	25.581	-0.231	-0.231	0.000	0.000	0.000	0.000
69	B	270	ASP	-1	-0.783	-0.899	28.359	9.012	9.012	0.000	0.000	0.000	0.000
70	B	271	VAL	0	-0.025	-0.014	30.456	-0.064	-0.064	0.000	0.000	0.000	0.000
71	B	272	TRP	0	-0.059	-0.046	32.855	-0.109	-0.109	0.000	0.000	0.000	0.000
72	B	273	ASN	0	-0.006	-0.027	36.014	-0.397	-0.397	0.000	0.000	0.000	0.000
73	B	274	LYS	1	0.855	0.931	28.952	-10.214	-10.214	0.000	0.000	0.000	0.000
74	B	275	CYS	0	-0.105	-0.034	35.025	0.070	0.070	0.000	0.000	0.000	0.000
75	B	276	ARG	1	0.939	0.974	37.338	-8.033	-8.033	0.000	0.000	0.000	0.000
76	B	277	PHE	0	-0.003	-0.013	39.769	0.006	0.006	0.000	0.000	0.000	0.000
77	B	278	GLU	-1	-0.949	-0.976	44.016	6.701	6.701	0.000	0.000	0.000	0.000
78	B	279	TRP	0	0.006	0.011	47.654	0.001	0.001	0.000	0.000	0.000	0.000
79	B	280	THR	0	-0.026	-0.026	51.032	-0.022	-0.022	0.000	0.000	0.000	0.000
80	B	281	ASP	-1	-0.933	-0.969	53.575	5.669	5.669	0.000	0.000	0.000	0.000
81	B	282	GLY	0	-0.028	-0.012	52.937	-0.085	-0.085	0.000	0.000	0.000	0.000
82	B	283	MET	0	-0.089	-0.033	52.196	-0.052	-0.052	0.000	0.000	0.000	0.000
83	B	284	GLU	-1	-0.948	-0.981	51.412	5.924	5.924	0.000	0.000	0.000	0.000
84	B	285	PHE	0	-0.089	-0.048	44.802	-0.052	-0.052	0.000	0.000	0.000	0.000
85	B	286	ASP	-1	-0.849	-0.917	45.581	6.752	6.752	0.000	0.000	0.000	0.000
86	B	287	TYR	0	-0.013	-0.022	40.882	0.114	0.114	0.000	0.000	0.000	0.000
87	B	288	ASP	-1	-0.915	-0.946	41.850	7.356	7.356	0.000	0.000	0.000	0.000
88	B	289	ASP	-1	-0.944	-0.970	43.661	6.354	6.354	0.000	0.000	0.000	0.000
89	B	290	TYR	0	-0.084	-0.053	43.533	-0.057	-0.057	0.000	0.000	0.000	0.000
90	B	291	TYR	0	-0.021	-0.005	36.984	0.128	0.128	0.000	0.000	0.000	0.000
91	B	292	LEU	0	-0.030	-0.019	37.310	0.235	0.235	0.000	0.000	0.000	0.000
92	B	293	ILE	0	-0.029	0.008	40.641	-0.077	-0.077	0.000	0.000	0.000	0.000
93	B	294	ALA	0	-0.035	-0.014	39.514	-0.117	-0.117	0.000	0.000	0.000	0.000
94	B	295	GLU	-1	-0.874	-0.940	38.378	8.379	8.379	0.000	0.000	0.000	0.000
95	B	296	TYR	0	-0.014	-0.026	30.221	0.060	0.060	0.000	0.000	0.000	0.000
96	B	297	GLU	-1	-0.885	-0.942	33.685	8.915	8.915	0.000	0.000	0.000	0.000
97	B	298	CYS	0	-0.046	0.014	28.204	0.306	0.306	0.000	0.000	0.000	0.000
98	B	299	VAL	0	0.015	0.001	26.700	-0.268	-0.268	0.000	0.000	0.000	0.000
99	B	300	ALA	0	0.018	0.027	25.674	0.453	0.453	0.000	0.000	0.000	0.000
100	B	301	SER	0	0.001	-0.004	23.477	-0.541	-0.541	0.000	0.000	0.000	0.000
101	B	302	LYS	1	0.854	0.928	25.296	-10.506	-10.506	0.000	0.000	0.000	0.000
102	B	303	PRO	0	0.087	0.036	21.571	-0.235	-0.235	0.000	0.000	0.000	0.000
103	B	304	THR	0	-0.042	-0.025	23.657	0.120	0.120	0.000	0.000	0.000	0.000
104	B	305	ASN	0	-0.029	-0.030	25.998	0.024	0.024	0.000	0.000	0.000	0.000
105	B	306	ASN	0	0.051	0.041	23.581	-0.085	-0.085	0.000	0.000	0.000	0.000
106	B	307	LYS	1	0.954	0.992	25.709	-9.645	-9.645	0.000	0.000	0.000	0.000
107	B	308	TRP	0	0.003	-0.007	23.833	0.020	0.020	0.000	0.000	0.000	0.000
108	B	309	TRP	0	-0.085	-0.048	28.715	-0.648	-0.648	0.000	0.000	0.000	0.000
109	B	310	ILE	0	0.042	0.038	30.310	0.354	0.354	0.000	0.000	0.000	0.000
110	B	311	ILE	0	-0.062	-0.028	29.980	-0.291	-0.291	0.000	0.000	0.000	0.000
111	B	312	PRO	0	0.036	0.022	32.647	0.259	0.259	0.000	0.000	0.000	0.000
112	B	314	THR	0	0.047	0.023	30.681	0.324	0.324	0.000	0.000	0.000	0.000
113	B	315	ARG	1	0.889	0.958	31.888	-9.063	-9.063	0.000	0.000	0.000	0.000
114	B	316	PHE	0	0.042	0.016	29.707	0.293	0.293	0.000	0.000	0.000	0.000
115	B	317	LYS	1	0.762	0.870	26.470	-10.840	-10.840	0.000	0.000	0.000	0.000
116	B	318	ASN	0	0.004	0.002	22.500	0.213	0.213	0.000	0.000	0.000	0.000
117	B	319	PHE	0	0.032	-0.007	19.165	-0.407	-0.407	0.000	0.000	0.000	0.000
118	B	320	VAL	0	-0.002	-0.006	15.226	0.526	0.526	0.000	0.000	0.000	0.000
119	B	322	GLU	-1	-0.791	-0.885	12.146	20.898	20.898	0.000	0.000	0.000	0.000
120	B	323	PHE	0	0.000	-0.008	6.007	-1.162	-1.162	0.000	0.000	0.000	0.000
121	B	324	GLN	0	0.021	0.015	7.001	0.077	0.077	0.000	0.000	0.000	0.000
122	B	325	ALA	0	-0.056	-0.022	5.895	1.396	1.396	0.000	0.000	0.000	0.000

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