FMO DATABASE

FMODB ID: X6GRZ

Calculation Name: 3CA7-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CA7

Chain ID: A

ChEMBL ID:

UniProt ID: Q01083

Base Structure: X-ray

Registration Date: 2018-09-07

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	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	99
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-320970.368804
FMO2-HF: Nuclear repulsion	295295.461536
FMO2-HF: Total energy	-25674.907267
FMO2-MP2: Total energy	-25742.841082

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:48:THR)

Summations of interaction energy for fragment #1(A:48: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.
-12.692	-23.129	28.139	-11.37	-6.332	-0.022

Interaction energy analysis for fragmet #1(A:48:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.003

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	A	50	PRO	0	0.011	0.019	2.936	-2.351	0.761	0.197	-1.507	-1.802	-0.003
4	A	51	THR	0	0.024	0.008	4.907	0.146	0.146	0.000	0.000	0.000	0.000
5	A	52	TYR	0	-0.059	-0.029	7.235	0.339	0.339	0.000	0.000	0.000	0.000
6	A	53	LYS	1	0.929	0.976	11.024	0.484	0.484	0.000	0.000	0.000	0.000
7	A	69	CYS	0	-0.052	-0.016	14.186	-0.145	-0.145	0.000	0.000	0.000	0.000
8	A	55	PRO	0	0.036	0.021	16.038	0.055	0.055	0.000	0.000	0.000	0.000
9	A	56	GLU	-1	-0.853	-0.931	19.496	-0.305	-0.305	0.000	0.000	0.000	0.000
10	A	57	THR	0	-0.014	-0.009	22.297	0.029	0.029	0.000	0.000	0.000	0.000
11	A	58	PHE	0	-0.015	-0.012	18.350	0.016	0.016	0.000	0.000	0.000	0.000
12	A	59	ASP	-1	-0.767	-0.856	17.867	-0.413	-0.413	0.000	0.000	0.000	0.000
13	A	60	ALA	0	-0.011	0.009	19.722	0.031	0.031	0.000	0.000	0.000	0.000
14	A	61	TRP	0	0.003	-0.012	23.100	0.019	0.019	0.000	0.000	0.000	0.000
15	A	62	TYR	0	-0.026	0.012	16.928	0.006	0.006	0.000	0.000	0.000	0.000
16	A	82	CYS	0	-0.016	0.025	13.262	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	64	LEU	0	0.020	0.018	19.718	0.013	0.013	0.000	0.000	0.000	0.000
18	A	65	ASN	0	-0.071	-0.063	21.159	0.010	0.010	0.000	0.000	0.000	0.000
19	A	66	ASP	-1	-0.843	-0.891	21.692	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	67	ALA	0	-0.047	0.003	17.065	0.004	0.004	0.000	0.000	0.000	0.000
21	A	68	HIS	0	-0.012	0.005	14.255	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	70	PHE	0	0.022	0.012	7.704	-0.054	-0.054	0.000	0.000	0.000	0.000
23	A	71	ALA	0	0.011	-0.007	11.228	0.025	0.025	0.000	0.000	0.000	0.000
24	A	72	VAL	0	0.026	0.025	6.488	-0.278	-0.278	0.000	0.000	0.000	0.000
25	A	73	LYS	1	0.955	0.979	9.236	1.605	1.605	0.000	0.000	0.000	0.000
26	A	74	ILE	0	0.032	0.017	8.739	-0.499	-0.499	0.000	0.000	0.000	0.000
27	A	75	ALA	0	-0.011	-0.009	10.933	0.268	0.268	0.000	0.000	0.000	0.000
28	A	76	ASP	-1	-0.887	-0.951	13.121	-0.864	-0.864	0.000	0.000	0.000	0.000
29	A	77	LEU	0	-0.052	-0.021	14.443	0.117	0.117	0.000	0.000	0.000	0.000
30	A	78	PRO	0	-0.036	-0.005	13.617	-0.201	-0.201	0.000	0.000	0.000	0.000
31	A	79	VAL	0	0.033	0.030	11.841	0.171	0.171	0.000	0.000	0.000	0.000
32	A	80	TYR	0	-0.021	-0.018	12.077	-0.192	-0.192	0.000	0.000	0.000	0.000
33	A	81	SER	0	-0.011	-0.009	11.135	0.101	0.101	0.000	0.000	0.000	0.000
34	A	83	GLU	-1	-0.900	-0.952	9.861	-0.250	-0.250	0.000	0.000	0.000	0.000
35	A	93	CYS	0	-0.049	-0.011	13.278	0.003	0.003	0.000	0.000	0.000	0.000
36	A	85	ALA	0	0.051	0.036	15.937	0.041	0.041	0.000	0.000	0.000	0.000
37	A	86	ILE	0	0.018	-0.010	18.068	0.006	0.006	0.000	0.000	0.000	0.000
38	A	87	GLY	0	0.001	-0.024	19.578	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	88	PHE	0	-0.047	-0.016	20.203	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	89	MET	0	0.039	0.026	17.913	0.005	0.005	0.000	0.000	0.000	0.000
41	A	90	GLY	0	-0.003	-0.013	18.285	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	91	GLN	0	0.010	0.029	17.481	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	92	ARG	1	0.835	0.885	17.678	0.185	0.185	0.000	0.000	0.000	0.000
44	A	94	GLU	-1	-0.707	-0.851	19.865	-0.154	-0.154	0.000	0.000	0.000	0.000
45	A	95	TYR	0	-0.046	-0.014	22.629	0.017	0.017	0.000	0.000	0.000	0.000
46	A	96	LYS	1	0.954	0.975	23.065	0.002	0.002	0.000	0.000	0.000	0.000
47	A	97	GLU	-1	-0.881	-0.917	20.318	0.112	0.112	0.000	0.000	0.000	0.000
48	A	0	NME	0	-0.024	0.010	23.220	0.007	0.007	0.000	0.000	0.000	0.000
49	A	100	HOH	0	0.023	0.004	19.974	0.005	0.005	0.000	0.000	0.000	0.000
50	A	101	HOH	0	-0.044	-0.048	15.737	0.015	0.015	0.000	0.000	0.000	0.000
51	A	102	HOH	0	-0.050	-0.029	22.685	0.008	0.008	0.000	0.000	0.000	0.000
52	A	103	HOH	0	0.007	-0.001	19.445	0.000	0.000	0.000	0.000	0.000	0.000
53	A	104	HOH	0	-0.007	-0.011	16.657	0.036	0.036	0.000	0.000	0.000	0.000
54	A	105	HOH	0	-0.005	-0.003	10.371	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	106	HOH	0	-0.028	-0.038	14.873	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	107	HOH	0	-0.013	-0.031	17.919	0.017	0.017	0.000	0.000	0.000	0.000
57	A	108	HOH	0	0.023	0.011	25.651	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	109	HOH	0	0.029	0.025	16.707	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	110	HOH	0	0.000	-0.004	17.672	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	111	HOH	0	0.019	0.007	7.255	0.139	0.139	0.000	0.000	0.000	0.000
61	A	112	HOH	0	0.036	0.028	16.153	0.003	0.003	0.000	0.000	0.000	0.000
62	A	113	HOH	0	0.025	0.022	23.551	0.001	0.001	0.000	0.000	0.000	0.000
63	A	114	HOH	0	-0.039	-0.024	14.097	0.028	0.028	0.000	0.000	0.000	0.000
64	A	115	HOH	0	-0.029	-0.022	20.637	0.014	0.014	0.000	0.000	0.000	0.000
65	A	116	HOH	0	0.034	0.019	21.945	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	117	HOH	0	-0.072	-0.058	23.532	0.008	0.008	0.000	0.000	0.000	0.000
67	A	119	HOH	0	-0.022	-0.017	19.343	0.011	0.011	0.000	0.000	0.000	0.000
68	A	121	HOH	0	-0.005	0.004	21.407	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	122	HOH	0	-0.030	-0.017	22.411	0.006	0.006	0.000	0.000	0.000	0.000
70	A	124	HOH	0	-0.002	-0.005	27.975	0.002	0.002	0.000	0.000	0.000	0.000
71	A	125	HOH	0	0.027	0.022	12.648	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	126	HOH	0	-0.016	-0.023	23.058	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	127	HOH	0	0.001	0.007	7.956	-0.096	-0.096	0.000	0.000	0.000	0.000
74	A	128	HOH	0	-0.013	-0.017	13.200	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	130	HOH	0	-0.010	-0.009	17.335	0.017	0.017	0.000	0.000	0.000	0.000
76	A	134	HOH	0	0.036	0.020	3.158	-2.020	-1.114	0.166	-0.560	-0.511	-0.004
77	A	136	HOH	0	-0.040	-0.028	9.071	0.157	0.157	0.000	0.000	0.000	0.000
78	A	137	HOH	0	-0.003	-0.005	18.193	0.002	0.002	0.000	0.000	0.000	0.000
79	A	139	HOH	0	-0.047	-0.027	14.825	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	140	HOH	0	0.016	0.003	24.027	0.003	0.003	0.000	0.000	0.000	0.000
81	A	141	HOH	0	0.017	0.009	10.494	-0.072	-0.072	0.000	0.000	0.000	0.000
82	A	144	HOH	0	-0.052	-0.034	27.342	0.006	0.006	0.000	0.000	0.000	0.000
83	A	146	HOH	0	-0.020	-0.014	11.091	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	147	HOH	0	-0.032	-0.026	5.652	-0.153	-0.153	0.000	0.000	0.000	0.000
85	A	148	HOH	0	0.006	0.006	18.738	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	151	HOH	0	-0.024	-0.023	17.988	0.000	0.000	0.000	0.000	0.000	0.000
87	A	152	HOH	0	-0.004	0.002	27.211	0.006	0.006	0.000	0.000	0.000	0.000
88	A	153	HOH	0	0.009	0.000	14.573	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	161	HOH	0	-0.001	0.006	7.404	-0.119	-0.119	0.000	0.000	0.000	0.000
90	A	162	HOH	0	-0.021	-0.010	21.563	0.005	0.005	0.000	0.000	0.000	0.000
91	A	166	HOH	0	-0.050	-0.035	26.795	0.002	0.002	0.000	0.000	0.000	0.000
92	A	168	HOH	0	-0.027	-0.014	9.496	-0.060	-0.060	0.000	0.000	0.000	0.000
93	A	170	HOH	0	-0.035	-0.035	15.679	0.019	0.019	0.000	0.000	0.000	0.000
94	A	174	HOH	0	0.017	0.007	17.957	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	176	HOH	0	-0.020	-0.014	25.313	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	177	HOH	0	0.017	-0.016	1.757	-8.336	-22.791	27.776	-9.303	-4.019	-0.015
97	A	178	HOH	0	-0.017	-0.013	14.115	0.015	0.015	0.000	0.000	0.000	0.000
98	A	179	HOH	0	0.000	0.010	25.128	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	180	HOH	0	-0.019	-0.004	26.272	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:48:THR)