FMO DATABASE

FMODB ID: 7623K

Calculation Name: 2JAA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JAA

Chain ID: A

ChEMBL ID:

UniProt ID: P18013

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptAll
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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1551992.965487
FMO2-HF: Nuclear repulsion	1485870.507551
FMO2-HF: Total energy	-66122.457936
FMO2-MP2: Total energy	-66315.375356

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:128:MET)

Summations of interaction energy for fragment #1(A:128:MET)

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.
-2.624	1.171	-0.02	-2.135	-1.64	0.002

Interaction energy analysis for fragmet #1(A:128:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.014

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	130	SER	0	0.030	0.006	3.750	-2.344	1.354	-0.019	-2.133	-1.546	0.002
4	A	131	HIS	0	0.048	0.033	5.223	0.178	0.275	-0.001	-0.002	-0.094	0.000
5	A	132	ARG	1	0.952	0.963	7.716	-0.661	-0.661	0.000	0.000	0.000	0.000
6	A	133	GLU	-1	-0.803	-0.894	8.872	-0.477	-0.477	0.000	0.000	0.000	0.000
7	A	134	LEU	0	-0.036	-0.009	7.234	-0.107	-0.107	0.000	0.000	0.000	0.000
8	A	135	TRP	0	0.042	0.017	10.946	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	136	ALA	0	-0.001	0.013	13.586	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	137	LYS	1	0.886	0.925	11.003	0.680	0.680	0.000	0.000	0.000	0.000
11	A	138	ILE	0	0.006	0.020	14.473	0.005	0.005	0.000	0.000	0.000	0.000
12	A	139	ALA	0	0.008	0.012	16.846	0.017	0.017	0.000	0.000	0.000	0.000
13	A	140	ASN	0	-0.024	-0.013	18.542	0.003	0.003	0.000	0.000	0.000	0.000
14	A	141	SER	0	-0.035	-0.025	17.917	0.013	0.013	0.000	0.000	0.000	0.000
15	A	142	ILE	0	0.000	-0.002	20.400	0.015	0.015	0.000	0.000	0.000	0.000
16	A	143	ASN	0	-0.031	-0.025	22.687	0.026	0.026	0.000	0.000	0.000	0.000
17	A	144	ASP	-1	-0.830	-0.920	23.401	-0.161	-0.161	0.000	0.000	0.000	0.000
18	A	145	ILE	0	-0.042	-0.016	22.538	0.006	0.006	0.000	0.000	0.000	0.000
19	A	146	ASN	0	-0.003	0.000	26.188	0.014	0.014	0.000	0.000	0.000	0.000
20	A	147	GLU	-1	-0.831	-0.902	28.254	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	148	GLN	0	-0.049	-0.029	28.605	0.001	0.001	0.000	0.000	0.000	0.000
22	A	149	TYR	0	-0.065	-0.057	29.273	0.002	0.002	0.000	0.000	0.000	0.000
23	A	150	LEU	0	-0.014	0.002	30.136	0.007	0.007	0.000	0.000	0.000	0.000
24	A	151	LYS	1	0.906	0.919	31.375	0.069	0.069	0.000	0.000	0.000	0.000
25	A	152	VAL	0	-0.046	0.001	33.869	0.006	0.006	0.000	0.000	0.000	0.000
26	A	153	TYR	0	-0.017	-0.044	33.932	0.008	0.008	0.000	0.000	0.000	0.000
27	A	154	GLU	-1	-0.939	-0.950	36.179	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	155	HIS	0	0.001	0.010	38.341	0.006	0.006	0.000	0.000	0.000	0.000
29	A	156	ALA	0	0.021	0.013	39.891	0.003	0.003	0.000	0.000	0.000	0.000
30	A	157	VAL	0	0.013	-0.002	40.422	0.003	0.003	0.000	0.000	0.000	0.000
31	A	158	SER	0	-0.029	-0.006	42.034	0.004	0.004	0.000	0.000	0.000	0.000
32	A	159	SER	0	0.010	-0.001	44.082	0.004	0.004	0.000	0.000	0.000	0.000
33	A	160	TYR	0	-0.007	-0.010	45.688	0.002	0.002	0.000	0.000	0.000	0.000
34	A	161	THR	0	-0.001	-0.024	45.742	0.002	0.002	0.000	0.000	0.000	0.000
35	A	162	GLN	0	-0.044	-0.011	48.264	0.002	0.002	0.000	0.000	0.000	0.000
36	A	163	MET	0	-0.014	0.005	50.180	0.002	0.002	0.000	0.000	0.000	0.000
37	A	164	TYR	0	-0.010	-0.046	51.330	0.001	0.001	0.000	0.000	0.000	0.000
38	A	165	GLN	0	-0.012	-0.013	51.034	0.002	0.002	0.000	0.000	0.000	0.000
39	A	166	ASP	-1	-0.795	-0.851	54.220	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	167	PHE	0	0.001	-0.015	55.912	0.001	0.001	0.000	0.000	0.000	0.000
41	A	168	SER	0	-0.007	-0.018	55.878	0.001	0.001	0.000	0.000	0.000	0.000
42	A	169	ALA	0	0.018	0.019	58.417	0.001	0.001	0.000	0.000	0.000	0.000
43	A	170	VAL	0	-0.026	-0.005	60.639	0.001	0.001	0.000	0.000	0.000	0.000
44	A	171	LEU	0	-0.019	-0.009	59.755	0.001	0.001	0.000	0.000	0.000	0.000
45	A	172	SER	0	-0.002	-0.014	62.388	0.001	0.001	0.000	0.000	0.000	0.000
46	A	173	SER	0	-0.069	-0.030	64.166	0.001	0.001	0.000	0.000	0.000	0.000
47	A	174	LEU	0	-0.032	-0.025	65.388	0.001	0.001	0.000	0.000	0.000	0.000
48	A	175	ALA	0	-0.001	0.007	67.544	0.000	0.000	0.000	0.000	0.000	0.000
49	A	176	GLY	0	-0.005	0.009	69.369	0.001	0.001	0.000	0.000	0.000	0.000
50	A	177	TRP	0	-0.074	-0.032	67.211	0.000	0.000	0.000	0.000	0.000	0.000
51	A	192	VAL	0	0.051	0.011	71.687	0.000	0.000	0.000	0.000	0.000	0.000
52	A	193	ASN	0	0.021	0.005	70.886	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	194	SER	0	0.026	0.012	70.400	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	195	LEU	0	0.027	0.025	65.711	0.000	0.000	0.000	0.000	0.000	0.000
55	A	196	LYS	1	0.818	0.894	66.263	0.023	0.023	0.000	0.000	0.000	0.000
56	A	197	LYS	1	0.848	0.902	65.976	0.020	0.020	0.000	0.000	0.000	0.000
57	A	198	ALA	0	0.022	0.019	64.406	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	199	LEU	0	0.000	-0.004	61.418	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	200	GLU	-1	-0.806	-0.896	61.053	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	201	GLU	-1	-0.785	-0.882	61.302	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	202	LEU	0	-0.039	-0.004	56.130	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	203	LYS	1	0.806	0.885	56.916	0.032	0.032	0.000	0.000	0.000	0.000
63	A	204	GLU	-1	-0.815	-0.891	56.756	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	205	LYS	1	0.771	0.877	55.220	0.022	0.022	0.000	0.000	0.000	0.000
65	A	206	TYR	0	-0.023	-0.063	50.882	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	207	LYS	1	0.817	0.899	51.681	0.031	0.031	0.000	0.000	0.000	0.000
67	A	208	ASP	-1	-0.836	-0.897	50.770	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	209	LYS	1	0.902	0.963	48.343	0.033	0.033	0.000	0.000	0.000	0.000
69	A	210	PRO	0	-0.020	-0.004	44.223	0.000	0.000	0.000	0.000	0.000	0.000
70	A	211	LEU	0	-0.005	0.008	42.957	0.001	0.001	0.000	0.000	0.000	0.000
71	A	212	TYR	0	0.014	-0.001	34.985	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	213	PRO	0	-0.013	-0.011	38.665	0.000	0.000	0.000	0.000	0.000	0.000
73	A	214	ALA	0	0.039	0.024	40.248	0.003	0.003	0.000	0.000	0.000	0.000
74	A	215	ASN	0	-0.006	-0.020	41.066	0.003	0.003	0.000	0.000	0.000	0.000
75	A	216	ASN	0	-0.016	0.008	38.124	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	217	THR	0	-0.005	-0.010	40.077	0.001	0.001	0.000	0.000	0.000	0.000
77	A	218	VAL	0	0.043	0.029	36.654	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	219	SER	0	0.000	0.005	36.714	0.002	0.002	0.000	0.000	0.000	0.000
79	A	220	GLN	0	0.066	0.026	38.751	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	221	GLU	-1	-0.856	-0.915	34.807	-0.116	-0.116	0.000	0.000	0.000	0.000
81	A	222	GLN	0	0.088	0.052	31.936	0.008	0.008	0.000	0.000	0.000	0.000
82	A	223	ALA	0	0.047	0.020	36.103	0.001	0.001	0.000	0.000	0.000	0.000
83	A	224	ASN	0	-0.022	-0.009	39.318	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	225	LYS	1	0.822	0.903	33.674	0.109	0.109	0.000	0.000	0.000	0.000
85	A	226	TRP	0	0.070	0.041	32.525	0.004	0.004	0.000	0.000	0.000	0.000
86	A	227	LEU	0	-0.060	-0.005	37.553	0.004	0.004	0.000	0.000	0.000	0.000
87	A	228	THR	0	-0.046	-0.044	37.805	0.003	0.003	0.000	0.000	0.000	0.000
88	A	229	GLU	-1	-0.796	-0.837	33.538	-0.097	-0.097	0.000	0.000	0.000	0.000
89	A	230	LEU	0	-0.014	-0.025	37.700	0.004	0.004	0.000	0.000	0.000	0.000
90	A	231	GLY	0	0.038	0.024	40.588	0.004	0.004	0.000	0.000	0.000	0.000
91	A	232	GLY	0	-0.039	-0.010	42.653	0.003	0.003	0.000	0.000	0.000	0.000
92	A	233	THR	0	-0.019	-0.020	44.912	0.002	0.002	0.000	0.000	0.000	0.000
93	A	234	ILE	0	0.029	0.034	43.840	0.003	0.003	0.000	0.000	0.000	0.000
94	A	235	GLY	0	0.025	-0.018	45.587	0.002	0.002	0.000	0.000	0.000	0.000
95	A	236	LYS	1	0.847	0.935	46.062	0.042	0.042	0.000	0.000	0.000	0.000
96	A	237	VAL	0	-0.012	-0.002	42.877	0.001	0.001	0.000	0.000	0.000	0.000
97	A	238	SER	0	-0.035	-0.019	45.337	0.003	0.003	0.000	0.000	0.000	0.000
98	A	239	GLN	0	0.028	0.017	46.294	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	240	LYS	1	0.828	0.878	46.381	0.048	0.048	0.000	0.000	0.000	0.000
100	A	241	ASN	0	-0.032	-0.032	45.291	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	242	GLY	0	0.028	0.027	46.663	0.000	0.000	0.000	0.000	0.000	0.000
102	A	243	GLY	0	0.001	0.023	43.018	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	244	TYR	0	-0.030	-0.031	42.021	0.003	0.003	0.000	0.000	0.000	0.000
104	A	245	VAL	0	0.018	0.021	41.782	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	246	VAL	0	0.018	-0.001	40.705	0.000	0.000	0.000	0.000	0.000	0.000
106	A	247	SER	0	0.032	0.019	43.723	0.001	0.001	0.000	0.000	0.000	0.000
107	A	248	ILE	0	0.074	0.046	47.316	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	249	ASN	0	0.005	-0.015	48.635	0.002	0.002	0.000	0.000	0.000	0.000
109	A	250	MET	0	-0.007	0.004	50.560	0.002	0.002	0.000	0.000	0.000	0.000
110	A	251	THR	0	-0.019	-0.003	53.688	0.001	0.001	0.000	0.000	0.000	0.000
111	A	252	PRO	0	0.048	0.041	54.288	0.001	0.001	0.000	0.000	0.000	0.000
112	A	253	ILE	0	0.052	0.013	56.474	0.002	0.002	0.000	0.000	0.000	0.000
113	A	254	ASP	-1	-0.823	-0.913	57.607	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	255	ASN	0	-0.069	-0.047	59.541	0.002	0.002	0.000	0.000	0.000	0.000
115	A	256	MET	0	0.022	0.022	59.494	0.002	0.002	0.000	0.000	0.000	0.000
116	A	257	LEU	0	-0.025	-0.005	61.529	0.001	0.001	0.000	0.000	0.000	0.000
117	A	258	LYS	1	0.885	0.947	62.431	0.031	0.031	0.000	0.000	0.000	0.000
118	A	259	SER	0	-0.091	-0.042	65.211	0.001	0.001	0.000	0.000	0.000	0.000
119	A	260	LEU	0	-0.075	-0.026	67.078	0.002	0.002	0.000	0.000	0.000	0.000
120	A	273	ASN	0	0.097	0.040	76.824	0.000	0.000	0.000	0.000	0.000	0.000
121	A	274	ALA	0	0.039	0.024	75.728	0.000	0.000	0.000	0.000	0.000	0.000
122	A	275	LYS	1	0.977	0.980	74.278	0.018	0.018	0.000	0.000	0.000	0.000
123	A	276	TYR	0	-0.003	0.005	70.475	0.000	0.000	0.000	0.000	0.000	0.000
124	A	277	GLN	0	0.017	-0.017	71.571	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	278	ALA	0	0.008	0.011	69.921	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	279	TRP	0	-0.008	0.007	67.339	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	280	ASN	0	0.030	0.015	67.148	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	281	ALA	0	0.009	0.028	65.807	0.000	0.000	0.000	0.000	0.000	0.000
129	A	282	GLY	0	0.009	0.009	63.814	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	283	PHE	0	-0.011	-0.022	62.448	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	284	SER	0	-0.017	-0.032	61.673	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	285	ALA	0	0.018	0.012	59.933	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	286	GLU	-1	-0.781	-0.875	57.218	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	287	ASP	-1	-0.786	-0.866	56.786	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	288	GLU	-1	-0.842	-0.912	55.608	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	289	THR	0	-0.021	-0.017	53.058	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	290	MET	0	-0.091	-0.031	52.085	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	291	LYS	1	0.839	0.909	51.202	0.024	0.024	0.000	0.000	0.000	0.000
139	A	292	ASN	0	-0.003	-0.015	50.135	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	293	ASN	0	-0.012	-0.003	47.719	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	294	LEU	0	-0.026	0.005	46.286	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	295	GLN	0	0.010	-0.012	45.671	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	296	THR	0	-0.035	-0.029	44.121	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	297	LEU	0	-0.014	-0.003	40.817	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	298	VAL	0	0.022	0.007	40.774	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	299	GLN	0	0.004	0.009	38.808	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	300	LYS	1	0.843	0.930	37.610	0.069	0.069	0.000	0.000	0.000	0.000
148	A	301	TYR	0	0.041	0.031	35.613	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	302	SER	0	-0.069	-0.050	35.617	0.000	0.000	0.000	0.000	0.000	0.000
150	A	303	ASN	0	-0.005	-0.008	34.655	0.003	0.003	0.000	0.000	0.000	0.000
151	A	304	ALA	0	0.026	0.019	31.832	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	305	ASN	0	0.000	-0.009	30.767	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	306	SER	0	0.019	0.014	30.737	0.000	0.000	0.000	0.000	0.000	0.000
154	A	307	ILE	0	0.003	0.002	27.504	0.000	0.000	0.000	0.000	0.000	0.000
155	A	308	PHE	0	0.020	0.010	25.436	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	309	ASP	-1	-0.820	-0.905	25.881	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	310	ASN	0	-0.053	-0.041	26.463	0.013	0.013	0.000	0.000	0.000	0.000
158	A	311	LEU	0	0.010	0.015	21.774	0.000	0.000	0.000	0.000	0.000	0.000
159	A	312	VAL	0	0.009	0.013	21.489	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	313	LYS	1	0.830	0.918	21.509	0.033	0.033	0.000	0.000	0.000	0.000
161	A	314	VAL	0	0.023	0.018	19.364	0.011	0.011	0.000	0.000	0.000	0.000
162	A	315	LEU	0	0.001	0.003	16.912	0.003	0.003	0.000	0.000	0.000	0.000
163	A	316	SER	0	-0.032	-0.039	16.561	0.014	0.014	0.000	0.000	0.000	0.000
164	A	317	SER	0	-0.069	-0.036	17.715	0.030	0.030	0.000	0.000	0.000	0.000
165	A	318	THR	0	-0.034	-0.019	13.050	0.012	0.012	0.000	0.000	0.000	0.000
166	A	319	ILE	0	-0.082	-0.056	10.739	0.042	0.042	0.000	0.000	0.000	0.000
167	A	320	SER	0	0.012	0.030	13.188	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:128:MET)