FMO DATABASE

FMODB ID: JQQG9

Calculation Name: 1KHI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KHI

Chain ID: A

ChEMBL ID:

UniProt ID: P87252

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	OptHSide
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	147
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1255986.749091
FMO2-HF: Nuclear repulsion	1198789.382689
FMO2-HF: Total energy	-57197.366401
FMO2-MP2: Total energy	-57361.717333

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:27:GLY)

Summations of interaction energy for fragment #1(A:27:GLY)

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.
-1.345	1.878	0.556	-1.86	-1.921	0.003

Interaction energy analysis for fragmet #1(A:27:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.017

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	29	ALA	0	0.050	0.026	3.797	-1.659	0.300	-0.007	-1.166	-0.788	0.006
4	A	30	SER	0	-0.006	-0.014	6.537	0.286	0.286	0.000	0.000	0.000	0.000
5	A	31	GLN	0	-0.051	-0.012	7.654	0.172	0.172	0.000	0.000	0.000	0.000
6	A	32	THR	0	0.022	-0.001	9.769	0.007	0.007	0.000	0.000	0.000	0.000
7	A	33	VAL	0	-0.008	0.001	13.433	0.046	0.046	0.000	0.000	0.000	0.000
8	A	34	THR	0	-0.002	-0.008	17.078	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	35	ILE	0	0.013	0.012	19.994	0.032	0.032	0.000	0.000	0.000	0.000
10	A	36	PRO	0	0.033	0.008	22.648	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	37	CYS	0	0.042	0.020	25.807	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	38	HIS	0	0.001	0.025	27.271	0.005	0.005	0.000	0.000	0.000	0.000
13	A	39	HIS	0	-0.096	-0.082	26.661	0.020	0.020	0.000	0.000	0.000	0.000
14	A	40	ILE	0	-0.008	0.023	23.398	0.000	0.000	0.000	0.000	0.000	0.000
15	A	41	ARG	1	0.865	0.930	26.132	0.089	0.089	0.000	0.000	0.000	0.000
16	A	42	LEU	0	-0.004	-0.009	25.913	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	43	GLY	0	-0.019	-0.008	24.693	0.012	0.012	0.000	0.000	0.000	0.000
18	A	44	ASP	-1	-0.828	-0.894	22.242	-0.112	-0.112	0.000	0.000	0.000	0.000
19	A	45	ILE	0	-0.033	-0.031	15.864	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.008	-0.007	17.884	0.009	0.009	0.000	0.000	0.000	0.000
21	A	47	ILE	0	-0.044	-0.017	12.416	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	48	LEU	0	0.000	-0.002	15.660	0.034	0.034	0.000	0.000	0.000	0.000
23	A	49	GLN	0	0.004	-0.016	16.573	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	50	GLY	0	0.002	0.003	13.486	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	51	ARG	1	0.872	0.946	11.643	0.462	0.462	0.000	0.000	0.000	0.000
26	A	52	PRO	0	0.036	0.025	10.981	0.111	0.111	0.000	0.000	0.000	0.000
27	A	53	CYS	0	-0.061	-0.007	13.951	0.020	0.020	0.000	0.000	0.000	0.000
28	A	54	GLN	0	0.025	0.032	17.585	0.018	0.018	0.000	0.000	0.000	0.000
29	A	55	VAL	0	0.002	0.000	20.610	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	56	ILE	0	-0.006	-0.016	23.398	0.022	0.022	0.000	0.000	0.000	0.000
31	A	57	ARG	1	0.947	0.966	26.523	0.151	0.151	0.000	0.000	0.000	0.000
32	A	58	ILE	0	0.037	0.035	27.172	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	59	SER	0	-0.080	-0.032	29.333	0.012	0.012	0.000	0.000	0.000	0.000
34	A	60	THR	0	0.045	0.024	31.040	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	61	SER	0	-0.046	-0.015	31.376	0.004	0.004	0.000	0.000	0.000	0.000
36	A	62	ALA	0	0.038	0.004	33.362	0.005	0.005	0.000	0.000	0.000	0.000
37	A	63	ALA	0	-0.013	-0.002	34.411	0.005	0.005	0.000	0.000	0.000	0.000
38	A	64	THR	0	0.022	0.003	31.197	0.003	0.003	0.000	0.000	0.000	0.000
39	A	65	GLY	0	0.026	0.027	34.401	0.003	0.003	0.000	0.000	0.000	0.000
40	A	66	GLN	0	-0.080	-0.051	28.471	0.011	0.011	0.000	0.000	0.000	0.000
41	A	67	HIS	0	0.030	0.021	28.319	0.002	0.002	0.000	0.000	0.000	0.000
42	A	68	ARG	1	0.911	0.966	27.096	0.172	0.172	0.000	0.000	0.000	0.000
43	A	69	TYR	0	0.008	-0.009	23.435	0.022	0.022	0.000	0.000	0.000	0.000
44	A	70	LEU	0	0.046	0.030	24.176	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	71	GLY	0	0.033	-0.001	21.493	0.020	0.020	0.000	0.000	0.000	0.000
46	A	72	VAL	0	-0.029	-0.006	20.335	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	73	ASP	-1	-0.770	-0.875	14.791	-0.517	-0.517	0.000	0.000	0.000	0.000
48	A	74	LEU	0	0.009	-0.010	14.360	0.044	0.044	0.000	0.000	0.000	0.000
49	A	75	PHE	0	-0.023	-0.013	9.801	0.029	0.029	0.000	0.000	0.000	0.000
50	A	76	THR	0	-0.030	-0.046	14.556	0.064	0.064	0.000	0.000	0.000	0.000
51	A	77	LYS	1	0.861	0.928	16.929	0.184	0.184	0.000	0.000	0.000	0.000
52	A	78	GLN	0	-0.009	0.016	18.974	0.030	0.030	0.000	0.000	0.000	0.000
53	A	79	LEU	0	0.004	-0.001	20.194	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	80	HIS	0	-0.020	-0.022	18.424	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	81	GLU	-1	-0.880	-0.962	21.344	-0.185	-0.185	0.000	0.000	0.000	0.000
56	A	82	GLU	-1	-0.866	-0.924	18.971	-0.494	-0.494	0.000	0.000	0.000	0.000
57	A	83	SER	0	-0.042	-0.035	22.925	0.027	0.027	0.000	0.000	0.000	0.000
58	A	84	SER	0	0.010	0.006	24.011	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	85	PHE	0	-0.002	-0.011	21.951	0.008	0.008	0.000	0.000	0.000	0.000
60	A	86	VAL	0	-0.004	-0.005	27.122	0.002	0.002	0.000	0.000	0.000	0.000
61	A	87	SER	0	0.010	0.020	26.840	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	88	ASN	0	-0.016	-0.029	28.869	0.003	0.003	0.000	0.000	0.000	0.000
63	A	89	PRO	0	-0.011	0.008	28.122	0.003	0.003	0.000	0.000	0.000	0.000
64	A	90	ALA	0	0.047	0.026	30.481	0.005	0.005	0.000	0.000	0.000	0.000
65	A	91	PRO	0	0.049	0.008	34.039	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	92	SER	0	-0.011	-0.010	37.569	0.002	0.002	0.000	0.000	0.000	0.000
67	A	93	VAL	0	-0.029	0.006	31.936	0.001	0.001	0.000	0.000	0.000	0.000
68	A	94	VAL	0	-0.004	-0.001	32.562	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	95	VAL	0	-0.026	-0.008	27.070	0.005	0.005	0.000	0.000	0.000	0.000
70	A	96	GLN	0	0.070	0.029	27.525	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	97	THR	0	-0.048	-0.032	23.122	0.008	0.008	0.000	0.000	0.000	0.000
72	A	98	MET	0	0.059	0.050	20.641	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	99	LEU	0	0.009	0.008	15.087	0.026	0.026	0.000	0.000	0.000	0.000
74	A	100	GLY	0	0.054	0.032	16.849	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	101	PRO	0	-0.004	-0.007	12.421	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	102	VAL	0	-0.034	-0.003	12.000	0.064	0.064	0.000	0.000	0.000	0.000
77	A	103	PHE	0	-0.017	-0.006	11.916	0.015	0.015	0.000	0.000	0.000	0.000
78	A	104	LYS	1	0.912	0.959	7.058	-0.928	-0.928	0.000	0.000	0.000	0.000
79	A	105	GLN	0	0.040	0.015	13.649	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	106	TYR	0	-0.069	-0.049	9.507	0.040	0.040	0.000	0.000	0.000	0.000
81	A	107	ARG	1	0.940	0.960	16.748	-0.329	-0.329	0.000	0.000	0.000	0.000
82	A	108	VAL	0	0.038	0.021	19.089	0.035	0.035	0.000	0.000	0.000	0.000
83	A	109	LEU	0	-0.033	-0.024	20.646	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	110	ASP	-1	-0.821	-0.933	22.251	0.167	0.167	0.000	0.000	0.000	0.000
85	A	111	MET	0	-0.085	-0.015	22.209	0.015	0.015	0.000	0.000	0.000	0.000
86	A	112	GLN	0	-0.008	-0.014	22.922	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	113	ASP	-1	-0.854	-0.916	22.944	0.120	0.120	0.000	0.000	0.000	0.000
88	A	114	GLY	0	-0.004	0.015	22.338	0.003	0.003	0.000	0.000	0.000	0.000
89	A	115	SER	0	-0.076	-0.026	17.939	0.011	0.011	0.000	0.000	0.000	0.000
90	A	116	ILE	0	-0.003	-0.018	17.943	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	117	VAL	0	0.003	0.024	17.817	0.044	0.044	0.000	0.000	0.000	0.000
92	A	118	ALA	0	-0.004	-0.017	15.387	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	119	MET	0	-0.012	0.010	16.489	0.043	0.043	0.000	0.000	0.000	0.000
94	A	120	THR	0	0.013	-0.005	12.068	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	121	GLU	-1	-0.961	-0.989	15.371	0.285	0.285	0.000	0.000	0.000	0.000
96	A	122	THR	0	-0.039	-0.028	14.955	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	123	GLY	0	0.015	0.005	17.478	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	124	ASP	-1	-0.932	-0.952	11.580	1.234	1.234	0.000	0.000	0.000	0.000
99	A	125	VAL	0	0.029	0.004	15.114	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	126	LYS	1	0.845	0.938	8.891	-1.397	-1.397	0.000	0.000	0.000	0.000
101	A	127	GLN	0	0.032	0.003	14.243	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	128	ASN	0	-0.005	-0.011	15.225	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	129	LEU	0	-0.009	0.013	12.150	0.006	0.006	0.000	0.000	0.000	0.000
104	A	130	PRO	0	0.043	0.023	12.788	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	131	VAL	0	0.007	-0.008	15.521	0.010	0.010	0.000	0.000	0.000	0.000
106	A	132	ILE	0	-0.016	-0.003	16.969	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	133	ASP	-1	-0.931	-0.958	18.659	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	134	GLN	0	0.022	-0.010	21.658	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	135	SER	0	-0.010	-0.016	23.453	0.014	0.014	0.000	0.000	0.000	0.000
110	A	136	SER	0	0.008	0.000	26.555	0.010	0.010	0.000	0.000	0.000	0.000
111	A	137	LEU	0	-0.018	0.007	19.837	0.010	0.010	0.000	0.000	0.000	0.000
112	A	138	TRP	0	0.080	0.038	21.628	0.012	0.012	0.000	0.000	0.000	0.000
113	A	139	ASN	0	0.039	0.010	24.645	0.015	0.015	0.000	0.000	0.000	0.000
114	A	140	ARG	1	0.807	0.918	23.951	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	141	LEU	0	0.024	-0.005	21.375	0.006	0.006	0.000	0.000	0.000	0.000
116	A	142	GLN	0	-0.003	-0.013	25.535	0.008	0.008	0.000	0.000	0.000	0.000
117	A	143	LYS	1	0.978	0.992	27.662	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	144	ALA	0	-0.014	-0.010	27.378	0.001	0.001	0.000	0.000	0.000	0.000
119	A	145	PHE	0	-0.027	-0.012	25.251	0.006	0.006	0.000	0.000	0.000	0.000
120	A	146	GLU	-1	-0.913	-0.964	28.046	0.095	0.095	0.000	0.000	0.000	0.000
121	A	147	SER	0	-0.064	-0.025	31.232	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	148	GLY	0	0.046	0.021	30.996	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	149	ARG	1	0.913	0.989	27.236	-0.149	-0.149	0.000	0.000	0.000	0.000
124	A	150	GLY	0	0.046	0.029	25.985	0.012	0.012	0.000	0.000	0.000	0.000
125	A	151	SER	0	-0.082	-0.044	26.077	0.008	0.008	0.000	0.000	0.000	0.000
126	A	152	VAL	0	0.040	0.038	23.267	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	153	ARG	1	0.821	0.902	20.393	-0.169	-0.169	0.000	0.000	0.000	0.000
128	A	154	VAL	0	0.034	0.016	16.810	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	155	LEU	0	-0.029	-0.014	16.727	0.040	0.040	0.000	0.000	0.000	0.000
130	A	156	VAL	0	-0.019	-0.023	10.705	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	157	VAL	0	0.030	0.026	10.199	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	158	SER	0	-0.006	-0.026	5.833	0.107	0.107	0.000	0.000	0.000	0.000
133	A	159	ASP	-1	-0.793	-0.888	5.958	-1.793	-1.793	0.000	0.000	0.000	0.000
134	A	160	HIS	0	-0.027	-0.008	3.847	0.083	0.407	0.007	-0.168	-0.164	0.000
135	A	161	GLY	0	-0.015	-0.002	2.519	-0.160	0.660	0.530	-0.563	-0.788	-0.003
136	A	162	ARG	1	0.841	0.915	3.533	1.872	1.992	0.026	0.037	-0.181	0.000
137	A	163	GLU	-1	-0.762	-0.867	6.658	1.154	1.154	0.000	0.000	0.000	0.000
138	A	164	MET	0	-0.035	-0.012	8.965	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	165	ALA	0	0.005	0.017	12.643	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	166	VAL	0	-0.007	-0.031	14.623	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	167	ASP	-1	-0.787	-0.903	17.327	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	168	MET	0	-0.075	-0.018	19.565	0.030	0.030	0.000	0.000	0.000	0.000
143	A	169	LYS	1	0.850	0.917	22.059	-0.123	-0.123	0.000	0.000	0.000	0.000
144	A	170	VAL	0	0.020	0.018	24.085	0.017	0.017	0.000	0.000	0.000	0.000
145	A	171	VAL	0	-0.094	-0.070	24.797	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	172	HIS	0	0.057	0.020	26.187	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	173	GLY	0	0.028	0.039	29.882	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:GLY)