FMO DATABASE

FMODB ID: P7JQK

Calculation Name: 2WWE-A-Xray13

Preferred Name: Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit gamma

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2WWE

Chain ID: A

ChEMBL ID: CHEMBL1163120

UniProt ID: O75747

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	112
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-955905.510938
FMO2-HF: Nuclear repulsion	909789.710433
FMO2-HF: Total energy	-46115.800505
FMO2-MP2: Total energy	-46251.301545

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:-7:ACE)

Summations of interaction energy for fragment #1(A:-7: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.
0.116	0.899	-0.01	-0.324	-0.449	0

Interaction energy analysis for fragmet #1(A:-7:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.008

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].
3	A	-5	LEU	0	0.010	0.023	3.847	0.922	1.705	-0.010	-0.324	-0.449
4	A	-4	TYR	0	0.041	0.022	6.755	0.118	0.118	0.000	0.000	0.000
5	A	-3	PHE	0	-0.027	-0.018	10.182	0.077	0.077	0.000	0.000	0.000
6	A	-2	GLN	0	0.010	0.006	10.070	0.085	0.085	0.000	0.000	0.000
7	A	-1	SER	0	0.009	-0.003	13.298	0.044	0.044	0.000	0.000	0.000
8	A	0	MET	0	0.032	0.003	15.058	0.024	0.024	0.000	0.000	0.000
9	A	1203	SER	0	0.016	0.027	12.916	-0.008	-0.008	0.000	0.000	0.000
10	A	1204	ILE	0	0.018	0.013	14.827	0.053	0.053	0.000	0.000	0.000
11	A	1205	GLU	-1	-0.972	-0.978	17.202	-0.270	-0.270	0.000	0.000	0.000
12	A	1206	ARG	1	0.946	0.970	19.870	0.163	0.163	0.000	0.000	0.000
13	A	1207	ALA	0	0.027	0.014	22.905	-0.001	-0.001	0.000	0.000	0.000
14	A	1208	THR	0	-0.027	-0.009	24.731	0.004	0.004	0.000	0.000	0.000
15	A	1209	ILE	0	-0.046	-0.029	28.475	0.003	0.003	0.000	0.000	0.000
16	A	1210	LEU	0	-0.028	-0.014	31.236	0.004	0.004	0.000	0.000	0.000
17	A	1211	GLY	0	-0.003	0.000	33.743	0.006	0.006	0.000	0.000	0.000
18	A	1212	PHE	0	-0.051	-0.018	34.544	-0.004	-0.004	0.000	0.000	0.000
19	A	1213	SER	0	-0.005	-0.012	33.907	0.003	0.003	0.000	0.000	0.000
20	A	1214	LYS	1	0.864	0.917	33.704	0.072	0.072	0.000	0.000	0.000
21	A	1215	LYS	1	0.828	0.889	32.898	0.071	0.071	0.000	0.000	0.000
22	A	1216	SER	0	0.037	0.014	36.757	0.003	0.003	0.000	0.000	0.000
23	A	1217	SER	0	0.033	0.026	36.895	-0.003	-0.003	0.000	0.000	0.000
24	A	1218	ASN	0	-0.051	-0.023	36.023	-0.002	-0.002	0.000	0.000	0.000
25	A	1219	LEU	0	-0.045	-0.019	31.391	-0.004	-0.004	0.000	0.000	0.000
26	A	1220	TYR	0	0.007	-0.004	30.737	0.006	0.006	0.000	0.000	0.000
27	A	1221	LEU	0	-0.012	-0.005	30.664	-0.004	-0.004	0.000	0.000	0.000
28	A	1222	ILE	0	-0.017	-0.009	25.683	0.001	0.001	0.000	0.000	0.000
29	A	1223	GLN	0	0.013	0.003	27.524	-0.004	-0.004	0.000	0.000	0.000
30	A	1224	VAL	0	0.004	0.004	20.984	-0.005	-0.005	0.000	0.000	0.000
31	A	1225	THR	0	-0.031	-0.017	23.378	0.016	0.016	0.000	0.000	0.000
32	A	1226	HIS	0	0.018	0.001	18.203	-0.004	-0.004	0.000	0.000	0.000
33	A	1227	SER	0	0.019	0.018	16.948	0.002	0.002	0.000	0.000	0.000
34	A	1228	ASN	0	-0.012	-0.012	19.050	0.010	0.010	0.000	0.000	0.000
35	A	1229	ASN	0	-0.039	-0.035	21.036	0.018	0.018	0.000	0.000	0.000
36	A	1230	GLU	-1	-0.932	-0.931	22.643	-0.095	-0.095	0.000	0.000	0.000
37	A	1231	THR	0	-0.056	-0.039	23.543	-0.012	-0.012	0.000	0.000	0.000
38	A	1232	SER	0	0.000	-0.013	22.414	0.007	0.007	0.000	0.000	0.000
39	A	1233	LEU	0	-0.045	-0.034	25.382	-0.001	-0.001	0.000	0.000	0.000
40	A	1234	THR	0	0.066	0.041	24.309	0.000	0.000	0.000	0.000	0.000
41	A	1235	GLU	-1	-0.754	-0.841	26.828	-0.069	-0.069	0.000	0.000	0.000
42	A	1236	LYS	1	0.823	0.925	23.656	0.132	0.132	0.000	0.000	0.000
43	A	1237	SER	0	0.074	0.038	28.689	0.001	0.001	0.000	0.000	0.000
44	A	1238	PHE	0	0.033	0.002	29.340	-0.008	-0.008	0.000	0.000	0.000
45	A	1239	GLU	-1	-0.879	-0.951	29.687	-0.078	-0.078	0.000	0.000	0.000
46	A	1240	GLN	0	0.017	0.010	25.876	-0.003	-0.003	0.000	0.000	0.000
47	A	1241	PHE	0	0.044	0.019	25.087	-0.011	-0.011	0.000	0.000	0.000
48	A	1242	SER	0	-0.017	-0.005	25.236	-0.008	-0.008	0.000	0.000	0.000
49	A	1243	LYS	1	0.896	0.952	22.534	0.102	0.102	0.000	0.000	0.000
50	A	1244	LEU	0	0.054	0.032	18.882	-0.003	-0.003	0.000	0.000	0.000
51	A	1245	HIS	0	0.087	0.086	20.766	-0.023	-0.023	0.000	0.000	0.000
52	A	1246	SER	0	-0.068	-0.036	22.073	-0.004	-0.004	0.000	0.000	0.000
53	A	1247	GLN	0	-0.064	-0.051	18.373	0.005	0.005	0.000	0.000	0.000
54	A	1248	LEU	0	0.081	0.040	16.230	-0.009	-0.009	0.000	0.000	0.000
55	A	1249	GLN	0	-0.011	-0.012	18.095	-0.004	-0.004	0.000	0.000	0.000
56	A	1250	LYS	1	0.861	0.940	19.247	0.110	0.110	0.000	0.000	0.000
57	A	1251	GLN	0	-0.025	0.000	10.974	0.046	0.046	0.000	0.000	0.000
58	A	1252	PHE	0	-0.006	-0.013	11.457	-0.019	-0.019	0.000	0.000	0.000
59	A	1253	ALA	0	0.033	0.018	16.115	0.012	0.012	0.000	0.000	0.000
60	A	1254	SER	0	-0.022	-0.011	16.842	0.018	0.018	0.000	0.000	0.000
61	A	1255	LEU	0	-0.040	-0.005	14.357	0.002	0.002	0.000	0.000	0.000
62	A	1256	THR	0	-0.005	-0.002	18.755	0.023	0.023	0.000	0.000	0.000
63	A	1257	LEU	0	-0.022	-0.003	18.358	-0.014	-0.014	0.000	0.000	0.000
64	A	1258	PRO	0	0.022	0.021	22.041	0.015	0.015	0.000	0.000	0.000
65	A	1259	GLU	-1	-0.935	-0.978	25.084	-0.102	-0.102	0.000	0.000	0.000
66	A	1260	PHE	0	-0.008	0.010	26.491	-0.002	-0.002	0.000	0.000	0.000
67	A	1261	PRO	0	0.008	-0.007	28.518	0.009	0.009	0.000	0.000	0.000
68	A	1262	HIS	1	0.879	0.948	31.852	0.082	0.082	0.000	0.000	0.000
69	A	1263	TRP	0	0.057	0.015	33.133	0.006	0.006	0.000	0.000	0.000
70	A	1264	TRP	0	0.042	0.021	34.397	0.003	0.003	0.000	0.000	0.000
71	A	1265	HIS	0	-0.060	-0.030	38.618	0.001	0.001	0.000	0.000	0.000
72	A	1266	LEU	0	0.098	0.040	41.050	-0.002	-0.002	0.000	0.000	0.000
73	A	1267	PRO	0	-0.021	-0.028	41.654	0.000	0.000	0.000	0.000	0.000
74	A	1268	PHE	0	-0.002	0.013	33.849	0.000	0.000	0.000	0.000	0.000
75	A	1269	THR	0	0.020	0.001	39.562	-0.001	-0.001	0.000	0.000	0.000
76	A	1270	ASN	0	-0.016	-0.007	41.561	0.001	0.001	0.000	0.000	0.000
77	A	1271	SER	0	-0.028	0.005	42.067	0.000	0.000	0.000	0.000	0.000
78	A	1272	ASP	-1	-0.779	-0.904	39.582	-0.059	-0.059	0.000	0.000	0.000
79	A	1273	HIS	0	0.011	-0.001	38.197	-0.004	-0.004	0.000	0.000	0.000
80	A	1274	ARG	1	0.819	0.931	37.166	0.065	0.065	0.000	0.000	0.000
81	A	1275	ARG	1	0.899	0.951	35.379	0.060	0.060	0.000	0.000	0.000
82	A	1276	PHE	0	0.024	0.007	33.820	-0.006	-0.006	0.000	0.000	0.000
83	A	1277	ARG	1	0.948	0.983	32.890	0.074	0.074	0.000	0.000	0.000
84	A	1278	ASP	-1	-0.822	-0.920	32.555	-0.088	-0.088	0.000	0.000	0.000
85	A	1279	LEU	0	-0.021	-0.011	28.972	-0.007	-0.007	0.000	0.000	0.000
86	A	1280	ASN	0	0.081	0.042	28.238	-0.015	-0.015	0.000	0.000	0.000
87	A	1281	HIS	0	-0.081	-0.046	27.973	-0.006	-0.006	0.000	0.000	0.000
88	A	1282	TYR	0	-0.039	-0.055	23.062	-0.012	-0.012	0.000	0.000	0.000
89	A	1283	MET	0	-0.022	-0.011	23.869	-0.015	-0.015	0.000	0.000	0.000
90	A	1284	GLU	-1	-0.813	-0.889	22.932	-0.149	-0.149	0.000	0.000	0.000
91	A	1285	GLN	0	-0.031	-0.028	23.025	-0.014	-0.014	0.000	0.000	0.000
92	A	1286	ILE	0	-0.059	-0.024	19.403	-0.018	-0.018	0.000	0.000	0.000
93	A	1287	LEU	0	-0.042	-0.011	18.175	-0.033	-0.033	0.000	0.000	0.000
94	A	1288	ASN	0	-0.049	-0.033	18.425	-0.029	-0.029	0.000	0.000	0.000
95	A	1289	VAL	0	-0.015	0.017	17.143	0.015	0.015	0.000	0.000	0.000
96	A	1290	SER	0	0.015	-0.014	12.919	0.012	0.012	0.000	0.000	0.000
97	A	1291	HIS	0	0.007	0.013	7.369	-0.033	-0.033	0.000	0.000	0.000
98	A	1292	GLU	-1	-0.868	-0.954	7.936	-1.078	-1.078	0.000	0.000	0.000
99	A	1293	VAL	0	-0.006	0.008	10.203	0.021	0.021	0.000	0.000	0.000
100	A	1294	THR	0	0.016	0.005	13.512	0.022	0.022	0.000	0.000	0.000
101	A	1295	ASN	0	-0.078	-0.042	9.407	0.124	0.124	0.000	0.000	0.000
102	A	1296	SER	0	-0.026	-0.010	9.890	-0.095	-0.095	0.000	0.000	0.000
103	A	1297	ASP	-1	-0.870	-0.944	10.933	-0.220	-0.220	0.000	0.000	0.000
104	A	1298	CYS	0	-0.057	-0.021	12.526	0.062	0.062	0.000	0.000	0.000
105	A	1299	VAL	0	0.038	0.015	14.904	0.051	0.051	0.000	0.000	0.000
106	A	1300	LEU	0	0.014	0.007	11.818	0.044	0.044	0.000	0.000	0.000
107	A	1301	SER	0	0.006	0.004	15.652	0.052	0.052	0.000	0.000	0.000
108	A	1302	PHE	0	-0.079	-0.034	17.782	0.037	0.037	0.000	0.000	0.000
109	A	1303	PHE	0	-0.008	-0.039	18.995	0.026	0.026	0.000	0.000	0.000
110	A	1304	LEU	0	0.011	0.011	16.553	0.012	0.012	0.000	0.000	0.000
111	A	1305	SER	0	-0.072	-0.011	20.415	0.019	0.019	0.000	0.000	0.000
112	A	1306	GLU	-2	-1.789	-1.889	22.533	-0.202	-0.202	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-7:ACE)