FMO DATABASE

FMODB ID: PJMM9

Calculation Name: 4B9G-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B9G

Chain ID: A

ChEMBL ID:

UniProt ID: P53508

Base Structure: X-ray

Registration Date: 2018-02-14

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. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	147
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1280046.757635
FMO2-HF: Nuclear repulsion	1224443.280801
FMO2-HF: Total energy	-55603.476833
FMO2-MP2: Total energy	-55766.253202

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:15:ACE)

Summations of interaction energy for fragment #1(A:15: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.
1.983	3.418	-0.001	-0.532	-0.903	-0.001

Interaction energy analysis for fragmet #1(A:15:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.018

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	17	ILE	0	-0.019	-0.004	3.813	0.887	1.891	-0.013	-0.451	-0.540	-0.001
4	A	18	ASP	-1	-0.882	-0.947	6.388	-0.453	-0.453	0.000	0.000	0.000	0.000
5	A	19	SER	0	-0.086	-0.052	6.387	0.355	0.355	0.000	0.000	0.000	0.000
6	A	20	ALA	0	-0.029	-0.001	6.332	0.209	0.209	0.000	0.000	0.000	0.000
7	A	21	VAL	0	-0.040	-0.033	8.269	0.178	0.178	0.000	0.000	0.000	0.000
8	A	22	ARG	1	0.985	1.004	11.784	0.048	0.048	0.000	0.000	0.000	0.000
9	A	23	ILE	0	-0.023	-0.017	15.224	0.033	0.033	0.000	0.000	0.000	0.000
10	A	24	ILE	0	-0.045	-0.025	18.564	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	25	PRO	0	0.012	0.001	21.890	0.011	0.011	0.000	0.000	0.000	0.000
12	A	26	VAL	0	-0.021	0.010	25.048	0.003	0.003	0.000	0.000	0.000	0.000
13	A	27	ASN	0	-0.027	-0.026	28.276	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	28	TYR	0	-0.064	-0.051	30.839	0.006	0.006	0.000	0.000	0.000	0.000
15	A	29	ASP	-1	-0.803	-0.882	34.699	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	30	SER	0	-0.104	-0.045	37.786	0.002	0.002	0.000	0.000	0.000	0.000
17	A	31	ASP	-1	-0.792	-0.908	37.355	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	32	PRO	0	-0.026	-0.007	33.454	0.002	0.002	0.000	0.000	0.000	0.000
19	A	33	LYS	1	0.973	0.985	35.614	0.017	0.017	0.000	0.000	0.000	0.000
20	A	34	LEU	0	0.043	0.016	34.942	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	35	ASN	0	-0.054	-0.034	32.354	0.002	0.002	0.000	0.000	0.000	0.000
22	A	36	SER	0	-0.042	-0.019	31.842	0.002	0.002	0.000	0.000	0.000	0.000
23	A	37	GLN	0	0.005	0.007	26.664	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	38	LEU	0	0.044	0.031	27.017	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	39	TYR	0	0.053	0.023	20.203	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	40	THR	0	0.004	0.005	21.305	0.010	0.010	0.000	0.000	0.000	0.000
27	A	41	VAL	0	-0.024	-0.008	15.553	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	42	GLU	-1	-0.938	-0.970	16.126	0.001	0.001	0.000	0.000	0.000	0.000
29	A	43	MET	0	0.004	0.006	10.911	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	44	THR	0	-0.022	-0.016	9.862	0.016	0.016	0.000	0.000	0.000	0.000
31	A	45	ILE	0	-0.048	-0.011	8.504	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	46	PRO	0	0.034	0.021	3.486	-0.206	-0.026	0.015	-0.063	-0.133	0.000
33	A	47	ALA	0	0.046	0.015	5.527	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	48	GLY	0	0.003	0.006	5.039	0.898	1.087	-0.001	-0.009	-0.179	0.000
35	A	49	VAL	0	-0.066	-0.007	4.624	-0.273	-0.251	-0.001	-0.007	-0.014	0.000
36	A	50	SER	0	-0.014	-0.017	7.231	-0.165	-0.165	0.000	0.000	0.000	0.000
37	A	51	ALA	0	-0.045	-0.036	10.347	-0.099	-0.099	0.000	0.000	0.000	0.000
38	A	52	VAL	0	0.054	0.040	10.163	0.038	0.038	0.000	0.000	0.000	0.000
39	A	53	LYS	1	0.882	0.947	12.262	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	54	ILE	0	0.018	0.019	13.793	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	55	VAL	0	-0.059	-0.036	16.275	0.015	0.015	0.000	0.000	0.000	0.000
42	A	56	PRO	0	0.033	0.035	18.995	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	57	THR	0	-0.028	-0.035	19.251	0.003	0.003	0.000	0.000	0.000	0.000
44	A	58	ASP	-1	-0.894	-0.938	21.600	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	59	SER	0	-0.066	0.002	23.558	0.010	0.010	0.000	0.000	0.000	0.000
46	A	60	LEU	0	-0.005	-0.015	25.721	0.002	0.002	0.000	0.000	0.000	0.000
47	A	61	THR	0	-0.048	-0.020	27.998	0.001	0.001	0.000	0.000	0.000	0.000
48	A	62	SER	0	0.000	0.001	29.819	0.000	0.000	0.000	0.000	0.000	0.000
49	A	63	SER	0	0.025	0.011	31.443	0.002	0.002	0.000	0.000	0.000	0.000
50	A	64	GLY	0	-0.015	-0.005	30.450	0.002	0.002	0.000	0.000	0.000	0.000
51	A	65	GLN	0	-0.066	-0.021	27.179	0.001	0.001	0.000	0.000	0.000	0.000
52	A	66	GLN	0	-0.050	-0.048	23.291	0.003	0.003	0.000	0.000	0.000	0.000
53	A	67	ILE	0	-0.008	-0.005	25.551	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	68	GLY	0	0.026	0.000	25.444	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	69	LYS	1	0.945	0.970	26.391	0.041	0.041	0.000	0.000	0.000	0.000
56	A	70	LEU	0	-0.057	-0.011	24.924	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	71	VAL	0	0.033	0.001	28.458	0.007	0.007	0.000	0.000	0.000	0.000
58	A	72	ASN	0	0.006	0.018	30.712	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	73	VAL	0	-0.022	-0.032	29.563	0.000	0.000	0.000	0.000	0.000	0.000
60	A	74	ASN	0	-0.043	-0.018	32.464	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	75	ASN	0	-0.016	-0.001	35.960	0.002	0.002	0.000	0.000	0.000	0.000
62	A	76	PRO	0	0.040	0.012	34.914	0.000	0.000	0.000	0.000	0.000	0.000
63	A	77	ASP	-1	-0.917	-0.947	35.783	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	78	GLN	0	-0.043	-0.014	36.954	0.003	0.003	0.000	0.000	0.000	0.000
65	A	79	ASN	0	-0.044	-0.035	32.278	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	80	MET	0	0.003	0.021	30.874	0.004	0.004	0.000	0.000	0.000	0.000
67	A	81	ASN	0	0.027	0.007	30.292	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	82	TYR	0	-0.007	-0.016	22.373	0.002	0.002	0.000	0.000	0.000	0.000
69	A	83	TYR	0	0.033	0.025	25.634	0.001	0.001	0.000	0.000	0.000	0.000
70	A	84	ILE	0	0.013	0.011	19.585	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	85	ARG	1	0.870	0.910	23.063	0.000	0.000	0.000	0.000	0.000	0.000
72	A	86	LYS	1	0.851	0.926	18.893	-0.095	-0.095	0.000	0.000	0.000	0.000
73	A	87	ASP	-1	-0.754	-0.865	21.386	0.016	0.016	0.000	0.000	0.000	0.000
74	A	88	SER	0	-0.022	0.008	20.118	0.004	0.004	0.000	0.000	0.000	0.000
75	A	89	GLY	0	0.126	0.070	17.867	0.003	0.003	0.000	0.000	0.000	0.000
76	A	90	ALA	0	-0.047	-0.026	18.620	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	91	GLY	0	0.079	0.035	17.958	0.024	0.024	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.907	0.948	19.817	-0.132	-0.132	0.000	0.000	0.000	0.000
79	A	93	PHE	0	0.013	0.017	18.857	0.004	0.004	0.000	0.000	0.000	0.000
80	A	94	MET	0	0.004	0.000	21.464	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	95	ALA	0	0.012	-0.004	23.723	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	96	GLY	0	0.046	0.025	23.877	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	97	GLN	0	0.012	0.028	19.630	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	98	LYS	1	1.015	0.995	21.040	0.006	0.006	0.000	0.000	0.000	0.000
85	A	99	GLY	0	-0.023	-0.005	19.409	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	100	SER	0	0.009	0.007	14.561	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	101	PHE	0	-0.049	-0.022	15.610	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	102	SER	0	0.012	-0.004	14.800	0.010	0.010	0.000	0.000	0.000	0.000
89	A	103	VAL	0	-0.045	-0.005	11.134	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	104	LYS	1	0.927	0.949	13.726	-0.193	-0.193	0.000	0.000	0.000	0.000
91	A	105	GLU	-1	-0.820	-0.898	9.404	0.869	0.869	0.000	0.000	0.000	0.000
92	A	106	ASN	0	-0.014	-0.010	9.377	-0.055	-0.055	0.000	0.000	0.000	0.000
93	A	107	THR	0	-0.069	-0.045	11.099	-0.105	-0.105	0.000	0.000	0.000	0.000
94	A	108	SER	0	0.065	0.022	12.620	0.033	0.033	0.000	0.000	0.000	0.000
95	A	109	TYR	0	-0.093	-0.043	13.700	0.012	0.012	0.000	0.000	0.000	0.000
96	A	110	THR	0	0.017	-0.002	16.057	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	111	PHE	0	-0.001	-0.013	15.206	0.017	0.017	0.000	0.000	0.000	0.000
98	A	112	SER	0	0.034	0.011	20.181	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	113	ALA	0	-0.015	0.012	23.295	0.005	0.005	0.000	0.000	0.000	0.000
100	A	114	ILE	0	-0.037	-0.012	24.751	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	115	TYR	0	0.049	-0.002	28.250	0.001	0.001	0.000	0.000	0.000	0.000
102	A	116	THR	0	-0.048	-0.044	30.636	0.003	0.003	0.000	0.000	0.000	0.000
103	A	117	GLY	0	0.039	0.021	33.264	0.003	0.003	0.000	0.000	0.000	0.000
104	A	118	GLY	0	-0.041	-0.030	34.198	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	119	GLU	-1	-0.936	-0.933	35.915	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	120	TYR	0	0.020	-0.004	37.826	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	121	PRO	0	0.018	0.021	40.441	0.002	0.002	0.000	0.000	0.000	0.000
108	A	122	ASN	0	0.027	-0.012	44.064	0.000	0.000	0.000	0.000	0.000	0.000
109	A	123	SER	0	-0.062	-0.022	44.976	0.001	0.001	0.000	0.000	0.000	0.000
110	A	124	GLY	0	0.007	0.020	42.288	0.000	0.000	0.000	0.000	0.000	0.000
111	A	125	TYR	0	-0.051	-0.024	35.662	0.000	0.000	0.000	0.000	0.000	0.000
112	A	126	SER	0	-0.021	-0.009	39.147	0.001	0.001	0.000	0.000	0.000	0.000
113	A	127	SER	0	0.013	-0.007	37.779	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	128	GLY	0	-0.035	-0.013	35.384	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	129	THR	0	-0.017	-0.006	28.796	0.001	0.001	0.000	0.000	0.000	0.000
116	A	130	TYR	0	-0.026	-0.019	30.254	0.001	0.001	0.000	0.000	0.000	0.000
117	A	131	ALA	0	0.010	-0.014	25.868	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	132	GLY	0	0.049	0.026	24.561	0.009	0.009	0.000	0.000	0.000	0.000
119	A	133	HIS	0	-0.016	-0.009	19.248	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	134	LEU	0	-0.007	0.012	16.729	0.021	0.021	0.000	0.000	0.000	0.000
121	A	135	THR	0	-0.020	-0.014	14.932	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	136	VAL	0	-0.025	-0.011	10.626	0.044	0.044	0.000	0.000	0.000	0.000
123	A	137	SER	0	-0.024	-0.028	10.311	-0.058	-0.058	0.000	0.000	0.000	0.000
124	A	138	PHE	0	0.020	-0.001	4.763	0.043	0.083	-0.001	-0.002	-0.037	0.000
125	A	139	TYR	0	-0.010	-0.025	8.303	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	140	SER	0	0.088	0.051	8.455	0.113	0.113	0.000	0.000	0.000	0.000
127	A	141	ASN	0	-0.089	-0.073	10.014	-0.120	-0.120	0.000	0.000	0.000	0.000
128	A	142	ASP	-1	-0.796	-0.880	12.243	0.509	0.509	0.000	0.000	0.000	0.000
129	A	143	ASN	0	-0.008	-0.015	15.082	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	144	LYS	1	0.934	0.956	18.533	-0.149	-0.149	0.000	0.000	0.000	0.000
131	A	145	GLN	0	0.024	0.027	16.921	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	146	ARG	1	0.884	0.952	13.931	-0.082	-0.082	0.000	0.000	0.000	0.000
133	A	147	THR	0	0.027	0.017	11.174	-0.069	-0.069	0.000	0.000	0.000	0.000
134	A	148	GLU	-1	-0.996	-1.008	10.483	0.017	0.017	0.000	0.000	0.000	0.000
135	A	149	ILE	0	0.005	-0.008	4.967	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	150	ALA	0	0.025	0.018	5.197	-0.206	-0.206	0.000	0.000	0.000	0.000
137	A	151	THR	0	0.011	0.016	7.273	0.168	0.168	0.000	0.000	0.000	0.000
138	A	152	LYS	1	0.931	0.984	10.358	0.324	0.324	0.000	0.000	0.000	0.000
139	A	153	ASN	0	0.049	0.040	12.318	0.059	0.059	0.000	0.000	0.000	0.000
140	A	154	PHE	0	0.016	-0.014	10.667	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	155	PRO	0	0.001	-0.002	16.393	0.028	0.028	0.000	0.000	0.000	0.000
142	A	156	VAL	0	-0.022	0.002	19.533	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	157	SER	0	-0.022	-0.024	21.810	0.005	0.005	0.000	0.000	0.000	0.000
144	A	158	THR	0	-0.007	-0.003	25.443	0.004	0.004	0.000	0.000	0.000	0.000
145	A	159	THR	0	-0.010	-0.002	28.367	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	160	ILE	0	-0.025	0.001	31.665	0.004	0.004	0.000	0.000	0.000	0.000
147	A	161	SER	-1	-0.835	-0.914	35.353	-0.042	-0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ACE)