FMO DATABASE

FMODB ID: 5JY7Z

Calculation Name: 1X75-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X75

Chain ID: A

ChEMBL ID:

UniProt ID: P62554

Base Structure: X-ray

Registration Date: 2023-09-23

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1150199.329315
FMO2-HF: Nuclear repulsion	1099019.581311
FMO2-HF: Total energy	-51179.748003
FMO2-MP2: Total energy	-51332.766789

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:363:THR)

Summations of interaction energy for fragment #1(A:363:THR)

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.
-10.338	-4.291	1.261	-2.939	-4.368	-0.007

Interaction energy analysis for fragmet #1(A:363:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.028

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	365	ARG	1	0.832	0.901	3.085	-5.714	-3.185	0.067	-1.228	-1.367	0.006
4	A	366	THR	0	0.072	0.030	2.771	-3.807	-1.272	0.863	-1.446	-1.952	-0.012
5	A	367	ILE	0	0.071	0.034	2.734	-0.239	0.514	0.328	-0.226	-0.855	-0.001
6	A	368	PHE	0	-0.050	-0.015	5.972	0.374	0.374	0.000	0.000	0.000	0.000
7	A	369	GLU	-1	-0.738	-0.856	7.364	0.551	0.551	0.000	0.000	0.000	0.000
8	A	370	LEU	0	0.037	0.033	8.198	0.036	0.036	0.000	0.000	0.000	0.000
9	A	371	ARG	1	0.885	0.925	9.140	0.565	0.565	0.000	0.000	0.000	0.000
10	A	372	LYS	1	0.835	0.912	11.271	-0.240	-0.240	0.000	0.000	0.000	0.000
11	A	373	ALA	0	0.001	0.000	12.851	0.029	0.029	0.000	0.000	0.000	0.000
12	A	374	ARG	1	0.885	0.927	12.271	0.526	0.526	0.000	0.000	0.000	0.000
13	A	375	ASP	-1	-0.845	-0.917	15.869	-0.163	-0.163	0.000	0.000	0.000	0.000
14	A	376	ARG	1	0.768	0.855	17.459	0.008	0.008	0.000	0.000	0.000	0.000
15	A	377	ALA	0	0.044	0.010	18.411	0.012	0.012	0.000	0.000	0.000	0.000
16	A	378	HIS	0	0.033	0.019	19.929	0.012	0.012	0.000	0.000	0.000	0.000
17	A	379	ILE	0	-0.013	-0.006	21.873	0.009	0.009	0.000	0.000	0.000	0.000
18	A	380	LEU	0	-0.003	-0.001	22.013	0.005	0.005	0.000	0.000	0.000	0.000
19	A	381	GLU	-1	-0.810	-0.861	22.465	-0.144	-0.144	0.000	0.000	0.000	0.000
20	A	382	ALA	0	-0.006	0.001	25.772	0.004	0.004	0.000	0.000	0.000	0.000
21	A	383	LEU	0	-0.028	-0.009	27.748	0.006	0.006	0.000	0.000	0.000	0.000
22	A	384	ALA	0	0.026	0.013	27.955	0.004	0.004	0.000	0.000	0.000	0.000
23	A	385	VAL	0	-0.030	-0.024	29.289	0.001	0.001	0.000	0.000	0.000	0.000
24	A	386	ALA	0	0.020	0.008	31.610	0.003	0.003	0.000	0.000	0.000	0.000
25	A	387	LEU	0	-0.017	-0.030	31.734	0.004	0.004	0.000	0.000	0.000	0.000
26	A	388	ALA	0	-0.034	0.009	33.387	0.003	0.003	0.000	0.000	0.000	0.000
27	A	389	ASN	0	-0.080	-0.059	35.033	0.001	0.001	0.000	0.000	0.000	0.000
28	A	390	ILE	0	0.074	0.042	37.548	0.001	0.001	0.000	0.000	0.000	0.000
29	A	391	ASP	-1	-0.895	-0.933	39.464	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	392	PRO	0	-0.012	-0.015	40.577	0.001	0.001	0.000	0.000	0.000	0.000
31	A	393	ILE	0	0.003	0.025	36.308	0.000	0.000	0.000	0.000	0.000	0.000
32	A	394	ILE	0	-0.014	-0.016	40.042	0.002	0.002	0.000	0.000	0.000	0.000
33	A	395	GLU	-1	-0.831	-0.916	42.614	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	396	LEU	0	-0.037	0.007	39.682	0.001	0.001	0.000	0.000	0.000	0.000
35	A	397	ILE	0	-0.008	-0.021	38.445	0.001	0.001	0.000	0.000	0.000	0.000
36	A	398	ARG	1	0.771	0.885	42.840	0.016	0.016	0.000	0.000	0.000	0.000
37	A	399	HIS	0	-0.076	-0.046	46.236	0.003	0.003	0.000	0.000	0.000	0.000
38	A	400	ALA	0	-0.028	0.005	43.794	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	401	PRO	0	-0.033	-0.008	45.760	0.002	0.002	0.000	0.000	0.000	0.000
40	A	402	THR	0	-0.046	-0.049	43.838	0.003	0.003	0.000	0.000	0.000	0.000
41	A	403	PRO	0	0.055	0.002	39.757	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	404	ALA	0	0.023	0.025	38.915	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	405	GLU	-1	-0.810	-0.874	39.423	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	406	ALA	0	0.030	0.015	40.150	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	407	LYS	1	0.832	0.905	32.163	0.030	0.030	0.000	0.000	0.000	0.000
46	A	408	THR	0	-0.011	-0.023	35.915	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	409	ALA	0	0.003	-0.006	37.654	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	410	LEU	0	-0.030	-0.018	34.974	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	411	VAL	0	-0.026	-0.005	32.095	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	412	ALA	0	-0.042	-0.003	34.272	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	413	DSG	0	-0.040	-0.023	37.145	0.000	0.000	0.000	0.000	0.000	0.000
52	A	414	PRO	0	-0.020	0.016	34.399	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	415	TRP	0	-0.003	-0.014	33.918	0.007	0.007	0.000	0.000	0.000	0.000
54	A	416	GLN	0	0.015	0.010	34.124	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	417	LEU	0	0.027	0.008	29.855	0.004	0.004	0.000	0.000	0.000	0.000
56	A	418	GLY	0	-0.004	-0.010	33.116	0.000	0.000	0.000	0.000	0.000	0.000
57	A	419	ASN	0	-0.002	-0.002	34.577	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	420	VAL	0	0.037	0.013	29.226	0.001	0.001	0.000	0.000	0.000	0.000
59	A	421	ALA	0	-0.004	0.002	29.034	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	422	ALA	0	-0.028	-0.012	28.869	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	423	MET	0	0.010	0.021	25.461	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	424	LEU	0	0.032	0.029	24.331	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	425	GLH	0	-0.086	-0.049	22.870	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	426	ARG	1	0.914	0.934	21.329	0.128	0.128	0.000	0.000	0.000	0.000
65	A	427	ALA	0	-0.038	-0.014	23.126	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	428	GLY	0	0.046	0.030	22.089	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	429	ASH	0	-0.034	-0.021	18.036	0.011	0.011	0.000	0.000	0.000	0.000
68	A	430	ASP	-1	-0.867	-0.924	19.266	-0.235	-0.235	0.000	0.000	0.000	0.000
69	A	431	ALA	0	-0.050	-0.028	14.413	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	432	ALA	0	0.064	0.028	15.321	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	433	ARG	1	0.874	0.940	17.757	0.242	0.242	0.000	0.000	0.000	0.000
72	A	434	PRO	0	0.008	0.004	15.769	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	435	GLU	-1	-0.825	-0.884	11.435	-0.552	-0.552	0.000	0.000	0.000	0.000
74	A	436	TRP	0	-0.077	-0.047	15.357	0.000	0.000	0.000	0.000	0.000	0.000
75	A	437	LEU	0	-0.054	-0.017	18.094	0.032	0.032	0.000	0.000	0.000	0.000
76	A	438	GLU	-1	-0.843	-0.922	20.822	-0.188	-0.188	0.000	0.000	0.000	0.000
77	A	439	PRO	0	-0.021	-0.015	23.278	0.004	0.004	0.000	0.000	0.000	0.000
78	A	440	GLU	-1	-0.844	-0.886	24.985	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	441	PHE	0	-0.019	-0.016	25.238	0.013	0.013	0.000	0.000	0.000	0.000
80	A	442	GLY	0	0.033	0.017	24.884	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	443	VAL	0	-0.037	-0.028	25.686	0.012	0.012	0.000	0.000	0.000	0.000
82	A	444	ARG	1	0.811	0.884	26.906	0.116	0.116	0.000	0.000	0.000	0.000
83	A	445	ASP	-1	-0.898	-0.955	29.630	-0.117	-0.117	0.000	0.000	0.000	0.000
84	A	446	GLY	0	-0.031	-0.008	31.502	0.007	0.007	0.000	0.000	0.000	0.000
85	A	447	LEU	0	-0.027	-0.007	32.428	0.009	0.009	0.000	0.000	0.000	0.000
86	A	448	TYR	0	-0.038	-0.049	24.653	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	449	TYR	0	0.036	0.023	29.388	0.012	0.012	0.000	0.000	0.000	0.000
88	A	450	LEU	0	0.001	0.004	28.504	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	451	THR	0	0.016	-0.005	24.941	0.004	0.004	0.000	0.000	0.000	0.000
90	A	452	GLU	-1	-0.803	-0.910	28.374	-0.039	-0.039	0.000	0.000	0.000	0.000
91	A	453	GLN	0	0.003	0.003	25.089	0.010	0.010	0.000	0.000	0.000	0.000
92	A	454	GLN	0	0.023	0.002	25.469	0.007	0.007	0.000	0.000	0.000	0.000
93	A	455	ALA	0	0.033	0.023	28.521	0.007	0.007	0.000	0.000	0.000	0.000
94	A	456	GLN	0	-0.058	-0.042	30.438	0.002	0.002	0.000	0.000	0.000	0.000
95	A	457	ALA	0	-0.021	-0.010	28.319	0.006	0.006	0.000	0.000	0.000	0.000
96	A	458	ILE	0	0.010	0.004	30.421	0.005	0.005	0.000	0.000	0.000	0.000
97	A	459	LEU	0	-0.002	0.001	33.126	0.004	0.004	0.000	0.000	0.000	0.000
98	A	460	ASP	-1	-0.848	-0.893	32.467	0.008	0.008	0.000	0.000	0.000	0.000
99	A	461	LEU	0	-0.021	0.002	32.005	0.008	0.008	0.000	0.000	0.000	0.000
100	A	462	ARG	1	0.807	0.883	34.579	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	463	LEU	0	0.087	0.027	37.086	0.001	0.001	0.000	0.000	0.000	0.000
102	A	464	GLN	0	0.021	0.018	35.656	0.000	0.000	0.000	0.000	0.000	0.000
103	A	465	LYS	1	0.812	0.886	31.288	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	466	LEU	0	0.057	0.042	35.056	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	467	THR	0	-0.079	-0.038	37.750	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	468	GLY	0	0.034	0.009	36.822	0.000	0.000	0.000	0.000	0.000	0.000
107	A	469	LEU	0	0.059	0.030	33.964	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	470	GLU	-1	-0.813	-0.879	32.994	0.028	0.028	0.000	0.000	0.000	0.000
109	A	471	HIS	0	-0.006	-0.003	31.978	0.000	0.000	0.000	0.000	0.000	0.000
110	A	472	GLU	-1	-0.905	-0.957	31.376	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	473	LYS	1	0.856	0.910	28.251	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	474	LEU	0	-0.048	-0.024	27.402	0.002	0.002	0.000	0.000	0.000	0.000
113	A	475	LEU	0	-0.046	-0.023	26.402	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	476	ASP	-1	-0.869	-0.928	25.702	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	477	GLU	-1	-0.795	-0.860	21.587	0.011	0.011	0.000	0.000	0.000	0.000
116	A	478	TYR	0	-0.037	-0.055	21.277	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	479	LYS	1	0.857	0.923	20.995	0.067	0.067	0.000	0.000	0.000	0.000
118	A	480	GLU	-1	-0.914	-0.961	19.589	0.017	0.017	0.000	0.000	0.000	0.000
119	A	481	LEU	0	-0.038	-0.032	16.932	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	482	LEU	0	-0.005	0.002	16.193	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	483	ASP	-1	-0.846	-0.904	16.569	-0.125	-0.125	0.000	0.000	0.000	0.000
122	A	484	GLN	0	-0.049	-0.028	13.382	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	485	ILE	0	-0.017	-0.009	11.974	-0.067	-0.067	0.000	0.000	0.000	0.000
124	A	486	ALA	0	0.005	0.001	11.932	-0.097	-0.097	0.000	0.000	0.000	0.000
125	A	487	GLU	-1	-0.863	-0.922	11.072	-0.189	-0.189	0.000	0.000	0.000	0.000
126	A	488	LEU	0	-0.043	-0.028	7.150	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	489	LEU	0	-0.015	-0.008	7.437	-0.280	-0.280	0.000	0.000	0.000	0.000
128	A	490	ARG	1	0.870	0.932	9.260	0.093	0.093	0.000	0.000	0.000	0.000
129	A	491	ILE	0	-0.031	-0.021	4.875	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	492	LEU	0	-0.077	-0.033	3.659	-0.345	-0.115	0.003	-0.039	-0.194	0.000
131	A	493	GLY	0	0.003	0.017	5.586	-0.283	-0.283	0.000	0.000	0.000	0.000
132	A	494	SER	0	-0.098	-0.047	7.815	0.090	0.090	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:363:THR)