FMO DATABASE

FMODB ID: 7G3RK

Calculation Name: 3V33-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V33

Chain ID: A

ChEMBL ID:

UniProt ID: Q5D1E8

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	165
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1745448.830968
FMO2-HF: Nuclear repulsion	1678891.507154
FMO2-HF: Total energy	-66557.323814
FMO2-MP2: Total energy	-66752.775353

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:133:ACE )

Summations of interaction energy for fragment #1(A:133:ACE )

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.
5.062	2.259	6.479	-1.566	-2.11	-0.012

Interaction energy analysis for fragmet #1(A:133:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.036

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	135	LEU	0	-0.018	0.001	3.786	1.053	2.004	-0.006	-0.390	-0.555	-0.001
4	A	136	ARG	1	0.868	0.940	4.715	0.436	0.497	0.000	-0.006	-0.055	0.000
5	A	137	PRO	0	0.058	0.036	6.361	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	138	VAL	0	-0.029	-0.004	8.079	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	139	VAL	0	0.002	0.004	11.531	0.056	0.056	0.000	0.000	0.000	0.000
8	A	140	ILE	0	0.001	-0.012	14.654	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	141	ASP	-1	-0.779	-0.853	17.833	0.042	0.042	0.000	0.000	0.000	0.000
10	A	142	GLY	0	0.038	0.000	21.381	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	143	SER	0	0.002	-0.015	22.853	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	144	ASN	0	0.019	0.032	24.309	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	145	VAL	0	0.041	0.016	21.435	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	146	ALA	0	-0.035	-0.031	24.844	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	147	MET	0	-0.061	-0.011	27.346	0.000	0.000	0.000	0.000	0.000	0.000
16	A	148	SER	0	-0.008	0.020	27.299	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	149	HIS	0	0.043	0.057	27.436	0.000	0.000	0.000	0.000	0.000	0.000
18	A	150	GLY	0	0.003	0.013	29.403	0.003	0.003	0.000	0.000	0.000	0.000
19	A	151	ASN	0	-0.035	-0.024	32.882	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	152	LYS	1	0.918	0.939	31.407	0.017	0.017	0.000	0.000	0.000	0.000
21	A	153	GLU	-1	-0.912	-0.947	34.674	0.003	0.003	0.000	0.000	0.000	0.000
22	A	154	VAL	0	-0.062	-0.042	34.092	0.003	0.003	0.000	0.000	0.000	0.000
23	A	155	PHE	0	0.017	0.000	26.976	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	156	SER	0	0.004	-0.028	30.292	0.004	0.004	0.000	0.000	0.000	0.000
25	A	157	CYS	0	-0.015	-0.006	27.333	0.001	0.001	0.000	0.000	0.000	0.000
26	A	158	ARG	1	0.885	0.926	25.946	0.002	0.002	0.000	0.000	0.000	0.000
27	A	159	GLY	0	0.038	0.031	25.394	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	160	ILE	0	0.009	-0.001	21.258	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	161	LEU	0	-0.016	0.000	21.046	0.001	0.001	0.000	0.000	0.000	0.000
30	A	162	LEU	0	-0.048	-0.020	21.025	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	163	ALA	0	0.011	0.012	19.599	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	164	VAL	0	-0.013	-0.010	16.127	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	165	ASN	0	0.025	-0.017	16.375	0.003	0.003	0.000	0.000	0.000	0.000
34	A	166	TRP	0	0.020	0.027	15.254	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	167	PHE	0	0.012	-0.017	12.749	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	168	LEU	0	-0.036	-0.003	12.896	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	169	GLU	-1	-0.973	-0.981	14.023	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	170	ARG	1	0.842	0.939	13.428	0.242	0.242	0.000	0.000	0.000	0.000
39	A	171	GLY	0	0.001	0.004	10.964	-0.082	-0.082	0.000	0.000	0.000	0.000
40	A	172	HIS	0	-0.007	0.002	8.400	0.002	0.002	0.000	0.000	0.000	0.000
41	A	173	THR	0	-0.045	-0.038	6.874	0.093	0.093	0.000	0.000	0.000	0.000
42	A	174	ASP	-1	-0.939	-0.948	6.262	0.805	0.805	0.000	0.000	0.000	0.000
43	A	175	ILE	0	0.010	-0.002	8.235	-0.130	-0.130	0.000	0.000	0.000	0.000
44	A	176	THR	0	0.010	0.010	11.815	0.036	0.036	0.000	0.000	0.000	0.000
45	A	177	VAL	0	-0.031	-0.005	14.586	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	178	PHE	0	0.036	0.021	17.343	0.014	0.014	0.000	0.000	0.000	0.000
47	A	179	VAL	0	0.014	-0.002	20.791	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	180	PRO	0	0.059	0.048	24.444	0.008	0.008	0.000	0.000	0.000	0.000
49	A	181	SER	0	-0.015	-0.013	27.433	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	182	TRP	0	0.021	-0.003	28.802	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	183	ARG	1	0.964	1.000	28.906	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	184	LYS	1	0.896	0.971	27.748	-0.079	-0.079	0.000	0.000	0.000	0.000
53	A	185	GLU	-1	-0.971	-0.979	31.454	0.040	0.040	0.000	0.000	0.000	0.000
54	A	186	GLN	0	0.049	0.025	35.112	0.000	0.000	0.000	0.000	0.000	0.000
55	A	187	PRO	0	0.001	0.014	36.358	0.000	0.000	0.000	0.000	0.000	0.000
56	A	188	ARG	1	0.928	0.953	38.077	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	189	PRO	0	0.029	-0.004	40.195	0.000	0.000	0.000	0.000	0.000	0.000
58	A	190	ASP	-1	-0.901	-0.937	40.868	0.018	0.018	0.000	0.000	0.000	0.000
59	A	191	VAL	0	-0.111	-0.051	35.967	0.001	0.001	0.000	0.000	0.000	0.000
60	A	192	PRO	0	0.023	0.033	36.682	0.003	0.003	0.000	0.000	0.000	0.000
61	A	193	ILE	0	-0.021	-0.024	30.605	0.000	0.000	0.000	0.000	0.000	0.000
62	A	194	THR	0	0.011	0.004	32.834	0.000	0.000	0.000	0.000	0.000	0.000
63	A	195	ASP	-1	-0.837	-0.941	30.280	0.019	0.019	0.000	0.000	0.000	0.000
64	A	196	GLN	0	-0.019	-0.036	29.822	0.002	0.002	0.000	0.000	0.000	0.000
65	A	197	HIS	0	-0.021	-0.014	29.269	0.006	0.006	0.000	0.000	0.000	0.000
66	A	198	ILE	0	0.045	0.024	24.619	0.007	0.007	0.000	0.000	0.000	0.000
67	A	199	LEU	0	-0.001	0.005	24.732	0.008	0.008	0.000	0.000	0.000	0.000
68	A	200	ARG	1	0.982	0.971	24.197	-0.057	-0.057	0.000	0.000	0.000	0.000
69	A	201	GLU	-1	-0.968	-0.963	23.995	0.063	0.063	0.000	0.000	0.000	0.000
70	A	202	LEU	0	0.024	-0.009	19.450	0.010	0.010	0.000	0.000	0.000	0.000
71	A	203	GLU	-1	-0.885	-0.939	19.780	0.124	0.124	0.000	0.000	0.000	0.000
72	A	204	LYS	1	0.928	0.970	20.525	-0.089	-0.089	0.000	0.000	0.000	0.000
73	A	205	LYS	1	0.895	0.940	18.091	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	206	LYS	1	0.890	0.944	15.631	-0.263	-0.263	0.000	0.000	0.000	0.000
75	A	207	ILE	0	0.057	0.050	14.821	0.023	0.023	0.000	0.000	0.000	0.000
76	A	208	LEU	0	-0.047	-0.003	16.425	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	209	VAL	0	0.026	-0.001	17.603	0.009	0.009	0.000	0.000	0.000	0.000
78	A	210	PHE	0	-0.032	-0.032	20.477	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	211	THR	0	0.015	0.019	22.813	0.007	0.007	0.000	0.000	0.000	0.000
80	A	212	PRO	0	-0.013	-0.017	25.010	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	213	SER	0	-0.007	-0.005	28.341	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	214	ARG	1	0.988	0.998	31.768	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	215	ARG	1	0.909	0.944	35.161	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	216	VAL	0	0.018	0.008	38.447	0.002	0.002	0.000	0.000	0.000	0.000
85	A	217	GLY	0	0.061	0.032	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	218	GLY	0	0.012	0.006	43.442	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	219	LYS	1	0.951	0.982	41.873	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	220	ARG	1	0.910	0.971	34.876	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	221	VAL	0	0.017	0.011	35.101	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	222	VAL	0	0.003	-0.028	30.296	0.004	0.004	0.000	0.000	0.000	0.000
91	A	223	CYS	0	-0.055	-0.017	28.488	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	224	TYR	0	0.018	0.001	28.015	0.002	0.002	0.000	0.000	0.000	0.000
93	A	225	ASP	-1	-0.809	-0.919	25.025	0.060	0.060	0.000	0.000	0.000	0.000
94	A	226	ASP	-1	-0.807	-0.904	23.417	0.043	0.043	0.000	0.000	0.000	0.000
95	A	227	ARG	1	0.855	0.924	22.615	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	228	PHE	0	-0.061	-0.029	20.751	0.007	0.007	0.000	0.000	0.000	0.000
97	A	229	ILE	0	0.015	0.018	18.582	0.016	0.016	0.000	0.000	0.000	0.000
98	A	230	VAL	0	0.039	0.012	17.727	0.004	0.004	0.000	0.000	0.000	0.000
99	A	231	LYS	1	0.894	0.962	17.897	-0.089	-0.089	0.000	0.000	0.000	0.000
100	A	232	LEU	0	0.057	0.026	13.463	0.007	0.007	0.000	0.000	0.000	0.000
101	A	233	ALA	0	0.034	0.036	13.340	0.031	0.031	0.000	0.000	0.000	0.000
102	A	234	TYR	0	-0.010	-0.016	13.279	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	235	GLU	-1	-0.967	-0.984	14.228	0.159	0.159	0.000	0.000	0.000	0.000
104	A	236	SER	0	-0.076	-0.046	9.500	0.039	0.039	0.000	0.000	0.000	0.000
105	A	237	ASP	-1	-0.903	-0.957	9.165	-0.122	-0.122	0.000	0.000	0.000	0.000
106	A	238	GLY	0	0.009	-0.005	9.814	-0.089	-0.089	0.000	0.000	0.000	0.000
107	A	239	ILE	0	-0.076	-0.038	10.807	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	240	VAL	0	0.011	0.008	13.485	0.039	0.039	0.000	0.000	0.000	0.000
109	A	241	VAL	0	-0.003	-0.001	15.877	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	242	SER	0	-0.022	-0.028	18.465	0.016	0.016	0.000	0.000	0.000	0.000
111	A	243	ASN	0	0.010	0.001	22.175	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	244	ASP	-1	-0.878	-0.922	24.951	0.003	0.003	0.000	0.000	0.000	0.000
113	A	245	THR	0	0.004	-0.011	24.624	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	246	TYR	0	-0.005	-0.051	21.781	0.000	0.000	0.000	0.000	0.000	0.000
115	A	247	ARG	1	0.970	0.975	26.769	0.012	0.012	0.000	0.000	0.000	0.000
116	A	248	ASP	-1	-0.881	-0.945	29.593	0.012	0.012	0.000	0.000	0.000	0.000
117	A	249	LEU	0	-0.025	-0.015	24.254	0.002	0.002	0.000	0.000	0.000	0.000
118	A	250	GLN	0	-0.050	-0.037	25.660	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	251	GLY	0	-0.077	-0.031	27.337	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	252	GLU	-1	-0.857	-0.905	27.825	0.037	0.037	0.000	0.000	0.000	0.000
121	A	253	ARG	1	0.908	0.973	23.844	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	254	GLN	0	0.018	-0.016	25.997	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	255	GLU	-1	-0.826	-0.923	21.461	0.015	0.015	0.000	0.000	0.000	0.000
124	A	256	TRP	0	-0.038	-0.016	20.649	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	257	LYS	1	0.942	0.986	22.287	0.012	0.012	0.000	0.000	0.000	0.000
126	A	258	ARG	1	0.863	0.922	22.063	0.037	0.037	0.000	0.000	0.000	0.000
127	A	259	PHE	0	0.043	0.025	14.319	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	260	ILE	0	-0.034	-0.036	18.989	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	261	GLU	-1	-0.926	-0.950	21.235	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	262	GLU	-1	-0.959	-0.972	18.572	-0.108	-0.108	0.000	0.000	0.000	0.000
131	A	263	ARG	1	0.833	0.913	11.576	0.122	0.122	0.000	0.000	0.000	0.000
132	A	264	LEU	0	-0.037	0.001	16.779	0.006	0.006	0.000	0.000	0.000	0.000
133	A	265	LEU	0	-0.028	-0.009	16.241	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	266	MET	0	-0.006	-0.002	19.141	0.014	0.014	0.000	0.000	0.000	0.000
135	A	267	TYR	0	-0.036	-0.039	21.742	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	268	SER	0	-0.010	0.002	23.844	0.009	0.009	0.000	0.000	0.000	0.000
137	A	269	PHE	0	-0.006	-0.002	24.267	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	270	VAL	0	-0.040	-0.024	27.968	0.002	0.002	0.000	0.000	0.000	0.000
139	A	271	ASN	0	-0.005	-0.001	30.411	0.001	0.001	0.000	0.000	0.000	0.000
140	A	272	ASP	-1	-0.780	-0.886	28.238	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	273	LYS	1	0.950	0.976	25.685	0.067	0.067	0.000	0.000	0.000	0.000
142	A	274	PHE	0	0.022	0.011	18.738	0.002	0.002	0.000	0.000	0.000	0.000
143	A	275	MET	0	-0.050	-0.042	23.255	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	276	PRO	0	0.042	0.031	19.005	0.007	0.007	0.000	0.000	0.000	0.000
145	A	277	PRO	0	0.001	0.013	21.618	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	278	ASP	-1	-0.833	-0.941	21.075	-0.163	-0.163	0.000	0.000	0.000	0.000
147	A	279	ASP	-1	-1.003	-1.000	21.480	-0.126	-0.126	0.000	0.000	0.000	0.000
148	A	280	PRO	0	-0.043	-0.015	18.328	0.014	0.014	0.000	0.000	0.000	0.000
149	A	281	LEU	0	-0.014	0.001	19.141	0.012	0.012	0.000	0.000	0.000	0.000
150	A	282	GLY	0	0.025	0.023	22.836	0.007	0.007	0.000	0.000	0.000	0.000
151	A	283	ARG	1	0.947	0.954	24.943	0.104	0.104	0.000	0.000	0.000	0.000
152	A	284	HIS	0	-0.032	-0.022	26.415	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	285	GLY	0	0.016	0.028	22.539	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	286	PRO	0	-0.044	-0.018	17.556	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	287	SER	0	0.052	0.019	18.264	0.006	0.006	0.000	0.000	0.000	0.000
156	A	288	LEU	0	0.076	0.033	16.562	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	289	ASP	-1	-0.913	-0.972	14.755	-0.307	-0.307	0.000	0.000	0.000	0.000
158	A	290	ASN	0	-0.022	-0.025	13.153	-0.133	-0.133	0.000	0.000	0.000	0.000
159	A	291	PHE	0	-0.045	0.005	13.101	-0.056	-0.056	0.000	0.000	0.000	0.000
160	A	292	LEU	0	-0.014	-0.013	11.194	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	293	ARG	1	0.897	0.966	8.549	0.989	0.989	0.000	0.000	0.000	0.000
162	A	294	LYN	0	0.012	0.040	2.359	2.205	-1.610	6.485	-1.170	-1.500	-0.011
163	A	295	LYS	1	0.908	0.927	8.219	0.783	0.783	0.000	0.000	0.000	0.000
164	A	296	PRO	0	0.015	0.012	10.747	-0.122	-0.122	0.000	0.000	0.000	0.000
165	A	297	NME	0	-0.006	0.028	12.397	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:133:ACE )