FMO DATABASE

FMODB ID: PKGN3

Calculation Name: 3MAB-A-Xray23

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MAB

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2018-06-07

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	150
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-713602.262086
FMO2-HF: Nuclear repulsion	675673.202833
FMO2-HF: Total energy	-37929.059253
FMO2-MP2: Total energy	-38038.993329

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
1.78	0.965	2.784	-0.659	-1.309	-0.011

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.011

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	4	ALA	0	0.039	0.039	3.892	0.753	1.520	-0.010	-0.340	-0.417	0.000
4	A	5	ASN	0	0.026	0.010	6.898	-0.171	-0.171	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.003	-0.015	9.165	0.020	0.020	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.068	-0.033	12.216	0.040	0.040	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.881	-0.914	9.103	-0.428	-0.428	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.040	-0.001	11.077	0.011	0.011	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.029	0.015	14.235	0.060	0.060	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.050	-0.034	17.774	0.018	0.018	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.007	0.024	15.808	0.026	0.026	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.039	0.033	17.213	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.961	0.953	15.617	0.140	0.140	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.047	0.015	19.053	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.035	0.030	19.821	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.777	-0.870	13.085	-0.329	-0.329	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.052	-0.033	17.107	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.728	-0.774	19.214	-0.130	-0.130	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.001	0.003	16.370	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.011	0.009	14.077	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.890	0.936	17.317	0.122	0.122	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.034	0.035	20.414	0.015	0.015	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.059	-0.029	18.042	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.045	-0.016	15.107	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.924	0.950	12.114	0.232	0.232	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.021	0.013	7.888	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.033	-0.001	8.016	0.151	0.151	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.022	-0.002	8.015	0.108	0.108	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.789	-0.864	10.710	-0.321	-0.321	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.018	0.012	13.181	0.078	0.078	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.883	0.927	13.012	0.554	0.554	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.852	-0.884	14.465	-0.356	-0.356	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.052	-0.015	16.562	0.048	0.048	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.049	0.049	18.589	0.036	0.036	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.035	-0.057	20.378	0.011	0.011	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.848	0.913	22.018	0.143	0.143	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.754	-0.859	22.574	-0.142	-0.142	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.026	-0.015	19.784	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.027	-0.023	21.737	0.007	0.007	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.010	0.007	24.764	0.011	0.011	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.863	0.921	20.091	0.193	0.193	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.009	-0.012	21.253	0.006	0.006	0.000	0.000	0.000	0.000
43	A	44	TRP	0	-0.060	-0.033	24.861	0.012	0.012	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.874	-0.917	27.636	-0.100	-0.100	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.072	-0.037	24.282	0.016	0.016	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.787	-0.855	27.619	-0.084	-0.084	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.027	-0.003	29.222	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.077	-0.049	30.387	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.000	0.033	25.654	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	CYS	0	-0.016	0.013	28.569	0.005	0.005	0.000	0.000	0.000	0.000
51	A	52	MET	0	0.035	0.025	28.683	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.054	-0.059	28.769	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.778	-0.890	24.830	-0.144	-0.144	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.035	0.034	24.109	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.052	-0.027	24.627	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.035	-0.016	22.095	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.047	0.020	19.449	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.714	-0.820	19.807	-0.237	-0.237	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.004	-0.009	20.979	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.003	0.016	16.381	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.004	0.004	16.290	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.042	-0.028	17.127	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.025	0.034	16.670	0.006	0.006	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.054	-0.017	17.390	0.022	0.022	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.987	0.993	20.674	0.119	0.119	0.000	0.000	0.000	0.000
66	A	67	TRP	0	0.073	0.021	22.748	0.013	0.013	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.034	-0.019	24.877	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.063	-0.034	26.490	0.010	0.010	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.026	0.012	23.946	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.785	-0.850	27.293	-0.119	-0.119	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.761	-0.882	30.059	-0.088	-0.088	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.032	-0.011	32.251	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.871	0.940	25.854	0.154	0.154	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.920	0.960	29.848	0.098	0.098	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.020	0.009	31.133	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.814	-0.873	29.161	-0.129	-0.129	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.033	0.009	26.314	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.959	0.967	30.402	0.079	0.079	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.867	0.941	33.597	0.092	0.092	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.018	0.008	28.649	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	HIS	0	0.056	0.049	31.531	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.047	-0.048	33.011	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.080	-0.065	34.520	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.050	0.042	31.322	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.915	-0.940	34.527	-0.078	-0.078	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.004	0.009	37.424	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	NME	0	-0.084	-0.041	39.436	0.001	0.001	0.000	0.000	0.000	0.000
88	A	94	HOH	0	-0.005	-0.012	22.726	0.002	0.002	0.000	0.000	0.000	0.000
89	A	95	HOH	0	-0.014	-0.008	22.818	0.003	0.003	0.000	0.000	0.000	0.000
90	A	97	HOH	0	-0.011	-0.009	31.964	0.002	0.002	0.000	0.000	0.000	0.000
91	A	98	HOH	0	-0.071	-0.059	35.213	0.000	0.000	0.000	0.000	0.000	0.000
92	A	99	HOH	0	-0.050	-0.030	26.082	0.002	0.002	0.000	0.000	0.000	0.000
93	A	100	HOH	0	-0.015	-0.019	24.336	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	101	HOH	0	0.023	0.028	35.982	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	102	HOH	0	-0.045	-0.031	33.972	0.002	0.002	0.000	0.000	0.000	0.000
96	A	103	HOH	0	-0.006	0.001	21.667	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	104	HOH	0	0.030	0.023	6.968	-0.163	-0.163	0.000	0.000	0.000	0.000
98	A	105	HOH	0	-0.041	-0.026	31.084	0.003	0.003	0.000	0.000	0.000	0.000
99	A	106	HOH	0	-0.035	-0.025	26.578	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	107	HOH	0	0.052	0.039	32.050	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	108	HOH	0	-0.047	-0.038	22.183	0.007	0.007	0.000	0.000	0.000	0.000
102	A	110	HOH	0	-0.063	-0.042	16.521	0.015	0.015	0.000	0.000	0.000	0.000
103	A	111	HOH	0	-0.037	-0.044	31.734	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	112	HOH	0	-0.043	-0.043	7.237	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	113	HOH	0	-0.010	-0.007	32.936	0.000	0.000	0.000	0.000	0.000	0.000
106	A	114	HOH	0	-0.023	-0.013	37.021	0.002	0.002	0.000	0.000	0.000	0.000
107	A	115	HOH	0	-0.059	-0.029	14.339	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	116	HOH	0	-0.046	-0.026	25.387	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	117	HOH	0	-0.007	-0.009	33.500	0.002	0.002	0.000	0.000	0.000	0.000
110	A	118	HOH	0	0.032	0.019	33.611	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	120	HOH	0	-0.003	0.000	11.089	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	122	HOH	0	0.018	0.009	24.771	0.007	0.007	0.000	0.000	0.000	0.000
113	A	124	HOH	0	-0.061	-0.054	7.460	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	125	HOH	0	0.023	0.014	32.633	0.002	0.002	0.000	0.000	0.000	0.000
115	A	126	HOH	0	-0.012	-0.007	14.754	0.014	0.014	0.000	0.000	0.000	0.000
116	A	127	HOH	0	-0.022	-0.021	33.840	0.002	0.002	0.000	0.000	0.000	0.000
117	A	129	HOH	0	-0.048	-0.034	21.730	0.005	0.005	0.000	0.000	0.000	0.000
118	A	130	HOH	0	0.020	0.039	21.997	0.002	0.002	0.000	0.000	0.000	0.000
119	A	131	HOH	0	-0.062	-0.054	20.135	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	132	HOH	0	-0.020	-0.034	26.245	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	133	HOH	0	-0.057	-0.046	10.867	0.003	0.003	0.000	0.000	0.000	0.000
122	A	134	HOH	0	0.009	-0.001	34.284	0.001	0.001	0.000	0.000	0.000	0.000
123	A	135	HOH	0	-0.044	-0.030	32.333	0.001	0.001	0.000	0.000	0.000	0.000
124	A	136	HOH	0	-0.026	-0.017	9.459	0.050	0.050	0.000	0.000	0.000	0.000
125	A	137	HOH	0	-0.032	-0.014	18.159	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	138	HOH	0	0.024	0.025	8.860	-0.108	-0.108	0.000	0.000	0.000	0.000
127	A	140	HOH	0	-0.022	-0.018	34.790	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	141	HOH	0	0.015	0.011	2.704	1.798	0.216	2.794	-0.319	-0.892	-0.011
129	A	143	HOH	0	-0.021	-0.017	28.698	0.002	0.002	0.000	0.000	0.000	0.000
130	A	145	HOH	0	-0.071	-0.041	27.667	0.000	0.000	0.000	0.000	0.000	0.000
131	A	146	HOH	0	0.026	0.021	20.557	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	147	HOH	0	0.030	0.022	22.612	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	148	HOH	0	-0.051	-0.042	13.714	0.010	0.010	0.000	0.000	0.000	0.000
134	A	149	HOH	0	-0.035	-0.033	25.282	0.003	0.003	0.000	0.000	0.000	0.000
135	A	150	HOH	0	0.008	0.000	15.767	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	151	HOH	0	0.002	-0.001	10.136	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	153	HOH	0	-0.036	-0.053	24.488	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	154	HOH	0	-0.038	-0.029	18.911	0.004	0.004	0.000	0.000	0.000	0.000
139	A	157	HOH	0	-0.011	0.001	20.603	0.008	0.008	0.000	0.000	0.000	0.000
140	A	158	HOH	0	-0.004	-0.011	24.808	0.003	0.003	0.000	0.000	0.000	0.000
141	A	160	HOH	0	-0.058	-0.035	29.298	0.003	0.003	0.000	0.000	0.000	0.000
142	A	161	HOH	0	0.049	0.027	32.817	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	162	HOH	0	-0.059	-0.084	23.638	0.002	0.002	0.000	0.000	0.000	0.000
144	A	163	HOH	0	-0.066	-0.051	16.460	0.013	0.013	0.000	0.000	0.000	0.000
145	A	164	HOH	0	-0.039	-0.031	30.260	0.004	0.004	0.000	0.000	0.000	0.000
146	A	166	HOH	0	-0.005	-0.002	19.780	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	169	HOH	0	-0.037	-0.048	21.686	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	170	HOH	0	0.025	0.020	18.047	0.010	0.010	0.000	0.000	0.000	0.000
149	A	178	HOH	0	0.004	0.000	23.105	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	180	HOH	0	-0.003	-0.013	26.306	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)