FMO DATABASE

FMODB ID: 14M2Z

Calculation Name: 2J49-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J49

Chain ID: A

ChEMBL ID:

UniProt ID: P38129

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1303397.511561
FMO2-HF: Nuclear repulsion	1248846.390222
FMO2-HF: Total energy	-54551.121338
FMO2-MP2: Total energy	-54712.768984

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:149:PRO)

Summations of interaction energy for fragment #1(A:149:PRO)

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.
-4.225	2.382	3.869	-3.418	-7.057	0.002

Interaction energy analysis for fragmet #1(A:149:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : -0.012

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	151	ASN	0	-0.013	-0.007	1.823	2.741	5.692	2.158	-1.913	-3.196	0.000
4	A	152	TYR	0	0.068	0.033	2.757	-4.108	-1.415	1.629	-1.306	-3.015	0.003
5	A	153	ILE	0	-0.019	-0.014	5.153	-0.484	-0.385	-0.001	-0.007	-0.091	0.000
6	A	154	ARG	1	0.955	0.983	6.958	0.209	0.209	0.000	0.000	0.000	0.000
7	A	155	ALA	0	0.055	0.040	6.896	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	156	TYR	0	0.060	0.029	8.679	-0.120	-0.120	0.000	0.000	0.000	0.000
9	A	157	SER	0	-0.014	-0.010	10.736	-0.161	-0.161	0.000	0.000	0.000	0.000
10	A	158	MET	0	-0.058	-0.013	11.711	-0.096	-0.096	0.000	0.000	0.000	0.000
11	A	159	LEU	0	0.005	0.008	13.069	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	160	LYS	1	0.882	0.922	14.715	-0.262	-0.262	0.000	0.000	0.000	0.000
13	A	161	ASN	0	0.000	-0.008	16.385	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	162	TRP	0	0.024	0.032	17.729	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	163	VAL	0	0.004	0.007	18.703	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	164	ASP	-1	-0.884	-0.956	20.660	0.159	0.159	0.000	0.000	0.000	0.000
17	A	165	SER	0	-0.093	-0.046	22.296	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	166	SER	0	-0.030	-0.022	22.953	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	167	LEU	0	0.001	-0.012	25.430	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	168	GLU	-1	-0.855	-0.944	28.572	0.124	0.124	0.000	0.000	0.000	0.000
21	A	169	ILE	0	-0.043	-0.014	30.728	0.004	0.004	0.000	0.000	0.000	0.000
22	A	170	TYR	0	0.000	-0.014	26.671	0.006	0.006	0.000	0.000	0.000	0.000
23	A	171	LYS	1	0.890	0.953	24.897	-0.120	-0.120	0.000	0.000	0.000	0.000
24	A	172	PRO	0	0.012	0.018	25.676	0.017	0.017	0.000	0.000	0.000	0.000
25	A	173	GLU	-1	-0.812	-0.912	26.392	0.221	0.221	0.000	0.000	0.000	0.000
26	A	174	LEU	0	-0.024	-0.010	21.377	0.030	0.030	0.000	0.000	0.000	0.000
27	A	175	SER	0	0.032	0.008	21.277	0.038	0.038	0.000	0.000	0.000	0.000
28	A	176	TYR	0	-0.048	-0.019	21.885	0.017	0.017	0.000	0.000	0.000	0.000
29	A	177	ILE	0	-0.002	-0.001	19.023	0.021	0.021	0.000	0.000	0.000	0.000
30	A	178	MET	0	0.005	0.014	16.016	0.076	0.076	0.000	0.000	0.000	0.000
31	A	179	TYR	0	-0.033	-0.025	16.592	0.068	0.068	0.000	0.000	0.000	0.000
32	A	180	PRO	0	0.011	0.012	16.821	0.042	0.042	0.000	0.000	0.000	0.000
33	A	181	ILE	0	-0.002	0.005	12.946	0.097	0.097	0.000	0.000	0.000	0.000
34	A	182	PHE	0	-0.017	-0.009	12.504	0.192	0.192	0.000	0.000	0.000	0.000
35	A	183	ILE	0	0.004	0.009	12.060	0.103	0.103	0.000	0.000	0.000	0.000
36	A	184	TYR	0	-0.006	-0.034	12.525	0.037	0.037	0.000	0.000	0.000	0.000
37	A	185	LEU	0	-0.056	-0.019	7.553	0.280	0.280	0.000	0.000	0.000	0.000
38	A	186	PHE	0	0.034	0.002	7.709	0.307	0.307	0.000	0.000	0.000	0.000
39	A	187	LEU	0	-0.003	0.002	9.506	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	188	ASN	0	0.001	-0.002	6.993	-0.308	-0.308	0.000	0.000	0.000	0.000
41	A	189	LEU	0	-0.045	-0.031	3.153	-0.310	0.069	0.075	-0.119	-0.334	-0.001
42	A	190	VAL	0	-0.018	0.009	6.198	-0.345	-0.345	0.000	0.000	0.000	0.000
43	A	191	ALA	0	-0.027	-0.008	9.228	-0.151	-0.151	0.000	0.000	0.000	0.000
44	A	192	LYS	1	0.903	0.965	3.409	-3.040	-2.640	0.009	-0.071	-0.338	0.000
45	A	193	ASN	0	-0.004	-0.017	4.879	-0.286	-0.286	0.000	0.000	0.000	0.000
46	A	194	PRO	0	0.132	0.064	6.874	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	195	VAL	0	-0.051	-0.012	9.233	0.033	0.033	0.000	0.000	0.000	0.000
48	A	196	TYR	0	0.001	-0.017	5.273	-0.187	-0.187	0.000	0.000	0.000	0.000
49	A	197	ALA	0	0.014	0.020	7.597	0.155	0.155	0.000	0.000	0.000	0.000
50	A	198	ARG	1	1.013	1.005	8.611	0.230	0.230	0.000	0.000	0.000	0.000
51	A	199	ARG	1	0.959	0.992	10.167	0.739	0.739	0.000	0.000	0.000	0.000
52	A	200	PHE	0	-0.039	-0.026	8.175	0.061	0.061	0.000	0.000	0.000	0.000
53	A	201	PHE	0	0.013	-0.001	10.319	0.061	0.061	0.000	0.000	0.000	0.000
54	A	202	ASP	-1	-0.865	-0.939	13.109	0.013	0.013	0.000	0.000	0.000	0.000
55	A	203	ARG	1	0.857	0.944	12.432	0.015	0.015	0.000	0.000	0.000	0.000
56	A	204	PHE	0	0.014	-0.016	10.865	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	205	SER	0	0.016	0.012	15.628	0.008	0.008	0.000	0.000	0.000	0.000
58	A	206	PRO	0	-0.088	-0.072	17.488	0.000	0.000	0.000	0.000	0.000	0.000
59	A	207	ASP	-1	-0.804	-0.874	18.515	0.185	0.185	0.000	0.000	0.000	0.000
60	A	208	PHE	0	-0.033	-0.013	16.540	0.004	0.004	0.000	0.000	0.000	0.000
61	A	209	LYS	1	0.916	0.958	20.968	-0.120	-0.120	0.000	0.000	0.000	0.000
62	A	210	ASP	-1	-0.888	-0.922	24.345	0.109	0.109	0.000	0.000	0.000	0.000
63	A	211	PHE	0	-0.017	-0.020	25.753	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	212	HIS	1	0.876	0.942	22.376	-0.244	-0.244	0.000	0.000	0.000	0.000
65	A	213	GLY	0	0.062	0.043	23.301	0.009	0.009	0.000	0.000	0.000	0.000
66	A	214	SER	0	-0.038	-0.020	24.319	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	215	GLU	-1	-0.812	-0.912	21.663	0.248	0.248	0.000	0.000	0.000	0.000
68	A	216	ILE	0	-0.010	0.000	18.392	0.012	0.012	0.000	0.000	0.000	0.000
69	A	217	ASN	0	0.040	-0.010	20.119	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	218	ARG	1	0.892	0.962	22.589	-0.177	-0.177	0.000	0.000	0.000	0.000
71	A	219	LEU	0	0.009	0.011	16.769	0.011	0.011	0.000	0.000	0.000	0.000
72	A	220	PHE	0	0.003	0.024	17.070	0.015	0.015	0.000	0.000	0.000	0.000
73	A	221	SER	0	-0.041	-0.014	17.915	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	222	VAL	0	-0.018	0.009	14.661	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	223	ASN	0	0.008	-0.003	14.165	0.043	0.043	0.000	0.000	0.000	0.000
76	A	224	SER	0	0.005	-0.009	13.547	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	225	ILE	0	0.044	0.001	11.868	0.039	0.039	0.000	0.000	0.000	0.000
78	A	226	ASP	-1	-0.895	-0.934	14.866	0.162	0.162	0.000	0.000	0.000	0.000
79	A	227	HIS	0	-0.015	-0.021	17.160	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	228	ILE	0	-0.049	-0.017	13.040	0.008	0.008	0.000	0.000	0.000	0.000
81	A	229	LYS	1	0.940	0.954	17.241	-0.257	-0.257	0.000	0.000	0.000	0.000
82	A	230	GLU	-1	-0.943	-0.944	20.493	0.111	0.111	0.000	0.000	0.000	0.000
83	A	231	ASN	0	-0.024	-0.015	19.638	0.003	0.003	0.000	0.000	0.000	0.000
84	A	232	GLU	-1	-0.863	-0.941	21.680	0.176	0.176	0.000	0.000	0.000	0.000
85	A	233	VAL	0	-0.025	-0.011	20.123	0.008	0.008	0.000	0.000	0.000	0.000
86	A	234	ALA	0	0.016	-0.007	17.018	0.030	0.030	0.000	0.000	0.000	0.000
87	A	235	SER	0	-0.010	-0.017	18.591	0.046	0.046	0.000	0.000	0.000	0.000
88	A	236	ALA	0	-0.032	-0.004	21.058	0.006	0.006	0.000	0.000	0.000	0.000
89	A	237	PHE	0	-0.035	-0.014	17.420	0.013	0.013	0.000	0.000	0.000	0.000
90	A	238	GLN	0	-0.033	-0.007	14.677	0.102	0.102	0.000	0.000	0.000	0.000
91	A	239	SER	0	-0.032	-0.003	18.437	0.007	0.007	0.000	0.000	0.000	0.000
92	A	240	HIS	0	-0.040	-0.011	21.615	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	241	LYS	1	0.947	0.987	20.469	-0.412	-0.412	0.000	0.000	0.000	0.000
94	A	242	TYR	0	0.034	0.014	20.114	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	243	ARG	1	0.968	0.984	21.896	-0.217	-0.217	0.000	0.000	0.000	0.000
96	A	244	ILE	0	-0.001	0.004	22.220	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	245	THR	0	0.006	0.006	25.256	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	246	MET	0	-0.056	-0.010	22.785	0.014	0.014	0.000	0.000	0.000	0.000
99	A	247	SER	0	0.065	0.036	27.879	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	248	LYS	1	0.944	0.962	27.748	-0.181	-0.181	0.000	0.000	0.000	0.000
101	A	249	THR	0	-0.008	-0.008	27.585	0.015	0.015	0.000	0.000	0.000	0.000
102	A	250	THR	0	0.054	0.014	24.487	0.000	0.000	0.000	0.000	0.000	0.000
103	A	251	LEU	0	0.035	0.017	21.831	0.022	0.022	0.000	0.000	0.000	0.000
104	A	252	ASN	0	-0.031	-0.027	22.642	0.007	0.007	0.000	0.000	0.000	0.000
105	A	253	LEU	0	0.028	0.024	23.594	0.006	0.006	0.000	0.000	0.000	0.000
106	A	254	LEU	0	0.011	0.002	17.649	0.006	0.006	0.000	0.000	0.000	0.000
107	A	255	LEU	0	-0.028	-0.030	18.530	0.039	0.039	0.000	0.000	0.000	0.000
108	A	256	TYR	0	0.019	0.030	19.052	0.019	0.019	0.000	0.000	0.000	0.000
109	A	257	PHE	0	0.053	0.027	15.535	0.001	0.001	0.000	0.000	0.000	0.000
110	A	258	LEU	0	-0.049	-0.025	13.494	0.018	0.018	0.000	0.000	0.000	0.000
111	A	259	ASN	0	-0.036	-0.031	14.609	0.057	0.057	0.000	0.000	0.000	0.000
112	A	260	GLU	-1	-0.913	-0.943	16.258	0.214	0.214	0.000	0.000	0.000	0.000
113	A	261	ASN	0	-0.062	-0.039	13.550	-0.093	-0.093	0.000	0.000	0.000	0.000
114	A	262	GLU	-1	-0.914	-0.954	12.036	0.459	0.459	0.000	0.000	0.000	0.000
115	A	263	SER	0	-0.011	-0.006	9.804	0.180	0.180	0.000	0.000	0.000	0.000
116	A	264	ILE	0	-0.074	-0.034	8.895	-0.160	-0.160	0.000	0.000	0.000	0.000
117	A	265	GLY	0	-0.020	-0.032	7.593	0.114	0.114	0.000	0.000	0.000	0.000
118	A	266	GLY	0	0.025	0.015	8.399	0.270	0.270	0.000	0.000	0.000	0.000
119	A	267	SER	0	0.066	0.015	9.289	0.036	0.036	0.000	0.000	0.000	0.000
120	A	268	LEU	0	-0.060	-0.015	5.170	-0.095	-0.010	-0.001	-0.002	-0.083	0.000
121	A	269	ILE	0	0.005	0.000	8.759	-0.063	-0.063	0.000	0.000	0.000	0.000
122	A	270	ILE	0	0.054	0.025	11.654	-0.112	-0.112	0.000	0.000	0.000	0.000
123	A	271	SER	0	-0.038	-0.014	10.588	-0.151	-0.151	0.000	0.000	0.000	0.000
124	A	272	VAL	0	-0.004	-0.005	10.426	-0.083	-0.083	0.000	0.000	0.000	0.000
125	A	273	ILE	0	0.003	-0.005	13.258	-0.135	-0.135	0.000	0.000	0.000	0.000
126	A	274	ASN	0	-0.040	-0.020	16.076	-0.130	-0.130	0.000	0.000	0.000	0.000
127	A	275	GLN	0	-0.057	-0.030	12.804	-0.156	-0.156	0.000	0.000	0.000	0.000
128	A	276	HIS	0	0.031	0.015	12.954	-0.108	-0.108	0.000	0.000	0.000	0.000
129	A	277	LEU	0	-0.027	0.001	17.360	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	278	ASP	-1	-0.982	-0.984	19.916	0.302	0.302	0.000	0.000	0.000	0.000
131	A	279	PRO	0	-0.008	-0.021	22.424	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	280	ASN	0	0.001	0.001	25.105	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	281	ILE	0	0.003	-0.014	25.993	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	282	VAL	0	-0.018	0.010	29.635	-0.017	-0.017	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:149:PRO)