FMO DATABASE

FMODB ID: G65Y1

Calculation Name: 1C28-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C28

Chain ID: B

ChEMBL ID:

UniProt ID: Q60994

Base Structure: X-ray

Registration Date: 2023-06-22

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1032680.932893
FMO2-HF: Nuclear repulsion	984801.551551
FMO2-HF: Total energy	-47879.381342
FMO2-MP2: Total energy	-48020.902421

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:113:MET)

Summations of interaction energy for fragment #1(B:113:MET)

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.
-16.319	-6.442	12.463	-8.441	-13.897	-0.02

Interaction energy analysis for fragmet #1(B:113:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.024

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	B	115	ARG	1	1.009	1.014	3.772	-8.073	-0.051	-0.133	-4.356	-3.532	-0.016
4	B	116	SER	0	0.035	0.015	6.626	0.244	0.244	0.000	0.000	0.000	0.000
5	B	117	ALA	0	-0.005	0.010	8.665	-0.074	-0.074	0.000	0.000	0.000	0.000
6	B	118	PHE	0	0.011	0.009	12.253	0.022	0.022	0.000	0.000	0.000	0.000
7	B	119	SER	0	0.013	0.012	15.880	-0.019	-0.019	0.000	0.000	0.000	0.000
8	B	120	VAL	0	-0.027	-0.010	19.259	0.000	0.000	0.000	0.000	0.000	0.000
9	B	121	GLY	0	0.071	0.011	22.143	-0.007	-0.007	0.000	0.000	0.000	0.000
10	B	122	LEU	0	-0.035	-0.009	25.729	0.004	0.004	0.000	0.000	0.000	0.000
11	B	123	GLU	-1	-0.805	-0.915	29.211	0.092	0.092	0.000	0.000	0.000	0.000
12	B	124	THR	0	0.027	0.007	32.861	-0.005	-0.005	0.000	0.000	0.000	0.000
13	B	125	ARG	1	0.833	0.906	33.615	-0.078	-0.078	0.000	0.000	0.000	0.000
14	B	126	VAL	0	-0.001	0.009	35.041	0.000	0.000	0.000	0.000	0.000	0.000
15	B	127	THR	0	-0.003	-0.019	29.896	0.008	0.008	0.000	0.000	0.000	0.000
16	B	128	VAL	0	-0.036	-0.018	29.905	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	129	PRO	0	0.006	-0.003	31.207	0.005	0.005	0.000	0.000	0.000	0.000
18	B	130	ASN	0	-0.061	-0.051	30.869	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	131	VAL	0	0.003	0.020	28.799	0.000	0.000	0.000	0.000	0.000	0.000
20	B	132	PRO	0	-0.014	-0.012	23.871	0.002	0.002	0.000	0.000	0.000	0.000
21	B	133	ILE	0	-0.005	-0.004	25.588	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	134	ARG	1	0.881	0.931	24.868	-0.110	-0.110	0.000	0.000	0.000	0.000
23	B	135	PHE	0	0.008	0.015	23.168	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	136	THR	0	0.050	0.019	24.300	0.013	0.013	0.000	0.000	0.000	0.000
25	B	137	LYS	1	0.824	0.921	25.959	-0.095	-0.095	0.000	0.000	0.000	0.000
26	B	138	ILE	0	-0.009	-0.012	20.451	0.009	0.009	0.000	0.000	0.000	0.000
27	B	139	PHE	0	0.000	0.015	21.804	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	140	TYR	0	-0.004	-0.013	12.302	-0.010	-0.010	0.000	0.000	0.000	0.000
29	B	141	ASN	0	0.049	-0.003	15.769	0.037	0.037	0.000	0.000	0.000	0.000
30	B	142	GLN	0	-0.003	0.021	12.909	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	143	GLN	0	-0.004	-0.004	8.617	-0.076	-0.076	0.000	0.000	0.000	0.000
32	B	144	ASN	0	-0.031	-0.018	11.747	-0.012	-0.012	0.000	0.000	0.000	0.000
33	B	145	HIS	0	-0.016	-0.011	7.593	-0.014	-0.014	0.000	0.000	0.000	0.000
34	B	146	TYR	0	-0.014	0.013	13.360	-0.009	-0.009	0.000	0.000	0.000	0.000
35	B	147	ASP	-1	-0.710	-0.798	16.577	0.191	0.191	0.000	0.000	0.000	0.000
36	B	148	GLY	0	0.040	0.007	19.494	-0.015	-0.015	0.000	0.000	0.000	0.000
37	B	149	SER	0	-0.087	-0.062	22.628	-0.022	-0.022	0.000	0.000	0.000	0.000
38	B	150	THR	0	-0.020	-0.053	20.948	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	151	GLY	0	-0.027	-0.012	22.563	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	152	LYS	1	0.841	0.949	18.711	-0.179	-0.179	0.000	0.000	0.000	0.000
41	B	153	PHE	0	0.002	0.007	10.045	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	154	TYR	0	-0.023	-0.031	12.921	-0.030	-0.030	0.000	0.000	0.000	0.000
43	B	155	CYS	0	-0.065	-0.009	8.672	0.192	0.192	0.000	0.000	0.000	0.000
44	B	156	ASN	0	0.028	0.007	6.753	-0.197	-0.197	0.000	0.000	0.000	0.000
45	B	157	ILE	0	-0.026	-0.020	2.256	-1.259	-1.886	5.336	-1.233	-3.475	0.003
46	B	158	PRO	0	0.018	0.033	2.835	-2.098	-1.919	2.529	-0.638	-2.070	0.006
47	B	159	GLY	0	0.075	0.028	4.564	1.130	1.656	0.013	-0.139	-0.400	-0.001
48	B	160	LEU	0	-0.060	-0.013	6.983	-0.243	-0.243	0.000	0.000	0.000	0.000
49	B	161	TYR	0	0.012	-0.024	6.694	-0.243	-0.243	0.000	0.000	0.000	0.000
50	B	162	TYR	0	0.006	0.007	11.293	-0.055	-0.055	0.000	0.000	0.000	0.000
51	B	163	PHE	0	0.021	0.003	13.500	0.032	0.032	0.000	0.000	0.000	0.000
52	B	164	SER	0	0.033	0.013	17.168	-0.024	-0.024	0.000	0.000	0.000	0.000
53	B	165	TYR	0	-0.016	-0.013	20.632	0.016	0.016	0.000	0.000	0.000	0.000
54	B	166	HIS	0	-0.020	-0.017	23.627	-0.013	-0.013	0.000	0.000	0.000	0.000
55	B	167	ILE	0	0.036	0.005	26.727	0.003	0.003	0.000	0.000	0.000	0.000
56	B	168	THR	0	0.022	0.014	29.357	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	169	VAL	0	-0.035	-0.021	31.805	0.004	0.004	0.000	0.000	0.000	0.000
58	B	170	TYR	0	0.000	0.011	34.315	0.000	0.000	0.000	0.000	0.000	0.000
59	B	171	MET	0	-0.002	0.014	34.240	0.000	0.000	0.000	0.000	0.000	0.000
60	B	172	LYS	1	0.819	0.884	38.516	-0.040	-0.040	0.000	0.000	0.000	0.000
61	B	173	ASP	-1	-0.782	-0.863	39.118	0.044	0.044	0.000	0.000	0.000	0.000
62	B	174	VAL	0	0.017	0.023	34.011	0.002	0.002	0.000	0.000	0.000	0.000
63	B	175	LYS	1	0.954	0.975	31.920	-0.058	-0.058	0.000	0.000	0.000	0.000
64	B	176	VAL	0	0.017	0.000	27.311	0.004	0.004	0.000	0.000	0.000	0.000
65	B	177	SER	0	-0.041	-0.033	24.603	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	178	LEU	0	0.023	0.030	19.270	0.003	0.003	0.000	0.000	0.000	0.000
67	B	179	PHE	0	0.012	-0.009	21.610	-0.018	-0.018	0.000	0.000	0.000	0.000
68	B	180	LYS	1	0.930	0.930	13.916	-0.334	-0.334	0.000	0.000	0.000	0.000
69	B	181	LYS	1	0.794	0.896	13.887	-0.250	-0.250	0.000	0.000	0.000	0.000
70	B	182	ASP	-1	-0.843	-0.922	19.266	0.118	0.118	0.000	0.000	0.000	0.000
71	B	183	LYS	1	0.814	0.941	22.821	-0.107	-0.107	0.000	0.000	0.000	0.000
72	B	185	VAL	0	-0.024	-0.007	20.017	0.002	0.002	0.000	0.000	0.000	0.000
73	B	186	LEU	0	0.034	0.032	22.810	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	187	PHE	0	-0.042	-0.034	25.862	0.001	0.001	0.000	0.000	0.000	0.000
75	B	188	THR	0	0.011	0.009	29.119	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	189	TYR	0	-0.034	-0.015	30.235	0.000	0.000	0.000	0.000	0.000	0.000
77	B	190	ASP	-1	-0.891	-0.950	35.198	0.037	0.037	0.000	0.000	0.000	0.000
78	B	191	GLN	0	-0.040	-0.015	38.077	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	192	TYR	0	-0.057	-0.061	40.755	0.001	0.001	0.000	0.000	0.000	0.000
80	B	193	GLN	0	-0.009	-0.008	40.621	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	194	GLU	-1	-0.886	-0.933	41.458	0.038	0.038	0.000	0.000	0.000	0.000
82	B	195	LYS	1	0.803	0.891	40.313	-0.045	-0.045	0.000	0.000	0.000	0.000
83	B	197	VAL	0	0.015	0.012	33.963	0.000	0.000	0.000	0.000	0.000	0.000
84	B	198	ASP	-1	-0.795	-0.881	37.230	0.050	0.050	0.000	0.000	0.000	0.000
85	B	199	GLN	0	0.013	0.009	32.980	0.003	0.003	0.000	0.000	0.000	0.000
86	B	200	ALA	0	-0.013	-0.001	30.011	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	201	SER	0	0.018	0.006	27.291	0.006	0.006	0.000	0.000	0.000	0.000
88	B	202	GLY	0	0.002	0.008	24.924	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	203	SER	0	-0.054	-0.024	20.739	0.003	0.003	0.000	0.000	0.000	0.000
90	B	204	VAL	0	-0.019	-0.001	18.030	-0.012	-0.012	0.000	0.000	0.000	0.000
91	B	205	LEU	0	0.014	0.013	14.650	0.014	0.014	0.000	0.000	0.000	0.000
92	B	206	LEU	0	-0.006	-0.006	14.293	-0.022	-0.022	0.000	0.000	0.000	0.000
93	B	207	HIS	1	0.812	0.873	8.333	-0.712	-0.712	0.000	0.000	0.000	0.000
94	B	208	LEU	0	-0.111	-0.052	10.029	-0.136	-0.136	0.000	0.000	0.000	0.000
95	B	209	GLU	-1	-0.760	-0.879	7.956	0.873	0.873	0.000	0.000	0.000	0.000
96	B	210	VAL	0	0.025	-0.002	5.075	0.032	0.032	0.000	0.000	0.000	0.000
97	B	211	GLY	0	-0.005	0.000	7.837	-0.165	-0.165	0.000	0.000	0.000	0.000
98	B	212	ASP	-1	-0.807	-0.887	11.053	0.324	0.324	0.000	0.000	0.000	0.000
99	B	213	GLN	0	-0.004	-0.009	13.056	0.032	0.032	0.000	0.000	0.000	0.000
100	B	214	VAL	0	-0.020	-0.013	15.063	-0.026	-0.026	0.000	0.000	0.000	0.000
101	B	215	TRP	0	-0.009	-0.005	17.505	0.017	0.017	0.000	0.000	0.000	0.000
102	B	216	LEU	0	0.007	0.017	20.565	-0.008	-0.008	0.000	0.000	0.000	0.000
103	B	217	GLN	0	0.055	0.019	23.532	0.008	0.008	0.000	0.000	0.000	0.000
104	B	218	VAL	0	0.019	0.031	26.803	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	219	TYR	0	0.097	0.038	29.320	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	234	ASP	-1	-0.832	-0.904	29.574	0.093	0.093	0.000	0.000	0.000	0.000
107	B	235	SER	0	-0.059	0.006	28.408	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	236	THR	0	-0.011	-0.019	23.779	0.006	0.006	0.000	0.000	0.000	0.000
109	B	237	PHE	0	0.014	-0.006	18.727	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	238	THR	0	-0.024	-0.010	17.045	0.005	0.005	0.000	0.000	0.000	0.000
111	B	239	GLY	0	0.044	0.016	14.993	-0.009	-0.009	0.000	0.000	0.000	0.000
112	B	240	PHE	0	-0.049	-0.036	11.629	0.009	0.009	0.000	0.000	0.000	0.000
113	B	241	LEU	0	-0.015	0.008	3.839	-0.194	-0.003	0.001	-0.036	-0.156	0.000
114	B	242	LEU	0	-0.062	-0.031	8.543	-0.146	-0.146	0.000	0.000	0.000	0.000
115	B	243	TYR	0	0.004	-0.007	7.791	-0.209	-0.209	0.000	0.000	0.000	0.000
116	B	244	HIS	0	-0.001	0.017	2.363	-2.756	-0.961	1.862	-1.193	-2.464	-0.008
117	B	245	ASP	-1	-0.822	-0.902	2.904	-1.739	-1.948	2.855	-0.846	-1.800	-0.004

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Interactive mode: IFIE and PIEDA for fragment #1(B:113:MET)